# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_wa3243
_database_code_depnum_ccdc_archive 'CCDC 2238019'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 B2 K2 O6'
_chemical_formula_sum            'C42 H60 B2 K2 O6'
_chemical_formula_weight         760.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5281(6)
_cell_length_b                   11.0226(7)
_cell_length_c                   11.2386(7)
_cell_angle_alpha                102.796(5)
_cell_angle_beta                 97.883(5)
_cell_angle_gamma                112.732(5)
_cell_volume                     1028.54(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14112
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14112
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.243
_diffrn_reflns_theta_max         25.702
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3854
_reflns_number_gt                3447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.0675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3854
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.60926(6) 0.69775(5) 0.88645(4) 0.02290(14) Uani 1 1 d . . . . .
B1 B 0.3489(3) 0.4219(2) 0.8936(2) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.4967(2) 0.4001(2) 0.88443(19) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.6418(2) 0.4747(2) 0.98630(19) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.7742(2) 0.4485(2) 0.96527(19) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.868862 0.495167 1.029948 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7716(3) 0.3603(2) 0.8575(2) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.862799 0.347245 0.848129 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6319(3) 0.2885(2) 0.7598(2) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.628583 0.226510 0.684598 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5015(2) 0.3090(2) 0.77442(19) 0.0194(4) Uani 1 1 d . . . . .
H6 H 0.409131 0.259829 0.707608 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1915(2) 0.3396(2) 0.78049(19) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.1363(2) 0.4065(2) 0.70451(19) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.0029(3) 0.3343(2) 0.6050(2) 0.0247(5) Uani 1 1 d . . . . .
H13 H -0.031848 0.383720 0.558139 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0811(3) 0.1919(2) 0.5720(2) 0.0278(5) Uani 1 1 d . . . . .
C15 C -0.0282(3) 0.1247(2) 0.6449(2) 0.0271(5) Uani 1 1 d . . . . .
H15 H -0.083012 0.027263 0.624261 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1025(2) 0.1945(2) 0.7475(2) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.2276(3) 0.5597(2) 0.7262(2) 0.0280(5) Uani 1 1 d . . . . .
H17A H 0.168398 0.590803 0.671481 0.042 Uiso 1 1 calc R U . . .
H17B H 0.329583 0.577979 0.706692 0.042 Uiso 1 1 calc R U . . .
H17C H 0.243778 0.609603 0.814438 0.042 Uiso 1 1 calc R U . . .
C18 C -0.2238(3) 0.1132(3) 0.4617(2) 0.0423(7) Uani 1 1 d . . . . .
H18A H -0.230543 0.021510 0.423405 0.063 Uiso 1 1 calc R U . . .
H18B H -0.214702 0.163405 0.399147 0.063 Uiso 1 1 calc R U . . .
H18C H -0.318617 0.103674 0.491136 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1452(3) 0.1112(2) 0.8234(2) 0.0283(5) Uani 1 1 d . . . . .
H19A H 0.078506 0.012759 0.781749 0.042 Uiso 1 1 calc R U . . .
H19B H 0.129223 0.136983 0.907978 0.042 Uiso 1 1 calc R U . . .
H19C H 0.255615 0.129664 0.829869 0.042 Uiso 1 1 calc R U . . .
O21 O 0.8931(2) 0.76150(18) 0.81328(17) 0.0372(4) Uani 1 1 d . . . . .
O22 O 0.6094(2) 0.66921(18) 0.63220(15) 0.0328(4) Uani 1 1 d . . . . .
C21 C 1.0251(3) 0.7749(4) 0.9001(3) 0.0537(8) Uani 1 1 d . . . . .
H21A H 1.052707 0.852105 0.975684 0.081 Uiso 1 1 calc R U . . .
H21B H 0.999658 0.689630 0.923322 0.081 Uiso 1 1 calc R U . . .
H21C H 1.114202 0.792267 0.861283 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8459(4) 0.6513(3) 0.7008(3) 0.0453(7) Uani 1 1 d . . . . .
H22A H 0.784602 0.562642 0.715561 0.054 Uiso 1 1 calc R U . . .
H22B H 0.939723 0.647479 0.674899 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7479(3) 0.6730(3) 0.5992(3) 0.0435(7) Uani 1 1 d . . . . .
H23A H 0.808053 0.763257 0.586880 0.052 Uiso 1 1 calc R U . . .
H23B H 0.721040 0.600037 0.519039 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5174(4) 0.6940(3) 0.5370(3) 0.0492(8) Uani 1 1 d . . . . .
H24A H 0.421324 0.691186 0.560900 0.074 Uiso 1 1 calc R U . . .
H24B H 0.578172 0.784947 0.528240 0.074 Uiso 1 1 calc R U . . .
H24C H 0.489736 0.622928 0.456676 0.074 Uiso 1 1 calc R U . . .
O31 O 0.6105(2) 0.94744(17) 0.89971(17) 0.0349(4) Uani 1 1 d . . . . .
C31 C 0.6793(4) 0.9916(3) 0.8032(3) 0.0409(6) Uani 1 1 d . . . . .
H31A H 0.736331 0.937871 0.774753 0.061 Uiso 1 1 calc R U . . .
H31B H 0.596649 0.977635 0.732217 0.061 Uiso 1 1 calc R U . . .
H31C H 0.752341 1.089638 0.836239 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5258(3) 1.0217(3) 0.9451(3) 0.0350(6) Uani 1 1 d . . . . .
H32A H 0.433425 1.000840 0.878107 0.042 Uiso 1 1 calc R U . . .
H32B H 0.593656 1.122110 0.971543 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O31 2.7184(16) . ?
K1 O22 2.8048(16) . ?
K1 O21 2.8075(18) . ?
K1 C2 3.0198(19) . ?
K1 C1 3.026(2) . ?
K1 B1 3.097(2) 2_667 ?
K1 B1 3.120(2) . ?
K1 C1 3.149(2) 2_667 ?
K1 C2 3.164(2) 2_667 ?
K1 C22 3.378(3) . ?
K1 C19 3.406(2) 2_667 ?
B1 C2 1.529(3) 2_667 ?
B1 C1 1.531(3) . ?
B1 C11 1.613(3) . ?
C1 C6 1.428(3) . ?
C1 C2 1.472(3) . ?
C2 C3 1.436(3) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.417(3) . ?
C11 C16 1.420(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.514(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C18 1.512(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.510(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O21 C21 1.418(3) . ?
O21 C22 1.420(3) . ?
O22 C23 1.407(3) . ?
O22 C24 1.430(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O31 C32 1.421(3) . ?
O31 C31 1.423(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C32 1.496(5) 2_677 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 K1 O22 86.50(5) . . ?
O31 K1 O21 94.60(5) . . ?
O22 K1 O21 60.25(5) . . ?
O31 K1 C2 156.48(6) . . ?
O22 K1 C2 116.28(5) . . ?
O21 K1 C2 92.23(5) . . ?
O31 K1 C1 160.35(6) . . ?
O22 K1 C1 100.39(5) . . ?
O21 K1 C1 104.82(5) . . ?
C2 K1 C1 28.19(5) . . ?
O31 K1 B1 127.73(6) . 2_667 ?
O22 K1 B1 144.89(6) . 2_667 ?
O21 K1 B1 104.03(6) . 2_667 ?
C2 K1 B1 28.91(6) . 2_667 ?
C1 K1 B1 50.52(6) . 2_667 ?
O31 K1 B1 131.58(6) . . ?
O22 K1 B1 106.37(6) . . ?
O21 K1 B1 132.66(6) . . ?
C2 K1 B1 50.60(6) . . ?
C1 K1 B1 28.80(6) . . ?
B1 K1 B1 59.21(8) 2_667 . ?
O31 K1 C1 110.77(5) . 2_667 ?
O22 K1 C1 155.57(6) . 2_667 ?
O21 K1 C1 131.62(5) . 2_667 ?
C2 K1 C1 49.98(5) . 2_667 ?
C1 K1 C1 57.80(7) . 2_667 ?
B1 K1 C1 28.36(6) 2_667 2_667 ?
B1 K1 C1 49.28(6) . 2_667 ?
O31 K1 C2 112.24(5) . 2_667 ?
O22 K1 C2 131.01(5) . 2_667 ?
O21 K1 C2 150.30(5) . 2_667 ?
C2 K1 C2 58.09(7) . 2_667 ?
C1 K1 C2 49.80(5) . 2_667 ?
B1 K1 C2 49.58(6) 2_667 2_667 ?
B1 K1 C2 28.15(6) . 2_667 ?
C1 K1 C2 26.98(5) 2_667 2_667 ?
O31 K1 C22 108.05(6) . . ?
O22 K1 C22 44.01(6) . . ?
O21 K1 C22 24.39(6) . . ?
C2 K1 C22 86.88(6) . . ?
C1 K1 C22 89.22(6) . . ?
B1 K1 C22 108.57(7) 2_667 . ?
B1 K1 C22 113.34(7) . . ?
C1 K1 C22 135.98(6) 2_667 . ?
C2 K1 C22 139.00(6) 2_667 . ?
O31 K1 C19 79.40(6) . 2_667 ?
O22 K1 C19 139.07(6) . 2_667 ?
O21 K1 C19 82.67(6) . 2_667 ?
C2 K1 C19 79.19(5) . 2_667 ?
C1 K1 C19 105.69(6) . 2_667 ?
B1 K1 C19 55.92(6) 2_667 2_667 ?
B1 K1 C19 111.75(6) . 2_667 ?
C1 K1 C19 63.64(6) 2_667 2_667 ?
C2 K1 C19 89.76(6) 2_667 2_667 ?
C22 K1 C19 104.98(7) . 2_667 ?
C2 B1 C1 116.98(18) 2_667 . ?
C2 B1 C11 121.99(18) 2_667 . ?
C1 B1 C11 121.02(18) . . ?
C2 B1 K1 72.73(11) 2_667 2_667 ?
C1 B1 K1 77.69(11) . 2_667 ?
C11 B1 K1 119.53(13) . 2_667 ?
C2 B1 K1 77.49(11) 2_667 . ?
C1 B1 K1 72.17(11) . . ?
C11 B1 K1 119.67(13) . . ?
K1 B1 K1 120.79(7) 2_667 . ?
C6 C1 C2 116.81(18) . . ?
C6 C1 B1 121.27(19) . . ?
C2 C1 B1 121.89(18) . . ?
C6 C1 K1 115.06(13) . . ?
C2 C1 K1 75.67(11) . . ?
B1 C1 K1 79.03(11) . . ?
C6 C1 K1 122.70(13) . 2_667 ?
C2 C1 K1 77.07(11) . 2_667 ?
B1 C1 K1 73.94(11) . 2_667 ?
K1 C1 K1 122.20(6) . 2_667 ?
C3 C2 C1 116.77(18) . . ?
C3 C2 B1 122.08(18) . 2_667 ?
C1 C2 B1 121.12(18) . 2_667 ?
C3 C2 K1 114.91(13) . . ?
C1 C2 K1 76.14(10) . . ?
B1 C2 K1 78.36(11) 2_667 . ?
C3 C2 K1 123.10(13) . 2_667 ?
C1 C2 K1 75.96(11) . 2_667 ?
B1 C2 K1 74.36(11) 2_667 2_667 ?
K1 C2 K1 121.91(6) . 2_667 ?
C4 C3 C2 123.65(19) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 119.50(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.57(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 123.7(2) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
C12 C11 C16 115.57(19) . . ?
C12 C11 B1 122.14(18) . . ?
C16 C11 B1 122.26(18) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 C17 118.01(19) . . ?
C11 C12 C17 120.09(19) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 116.9(2) . . ?
C15 C14 C18 121.2(2) . . ?
C13 C14 C18 121.8(2) . . ?
C14 C15 C16 122.5(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 C19 117.8(2) . . ?
C11 C16 C19 120.99(19) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 O21 C22 112.8(2) . . ?
C21 O21 K1 117.88(17) . . ?
C22 O21 K1 100.91(15) . . ?
C23 O22 C24 110.1(2) . . ?
C23 O22 K1 115.94(15) . . ?
C24 O22 K1 130.76(17) . . ?
O21 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O21 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O21 C22 C23 109.3(2) . . ?
O21 C22 K1 54.70(12) . . ?
C23 C22 K1 88.05(16) . . ?
O21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
K1 C22 H22A 71.2 . . ?
O21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
K1 C22 H22B 160.5 . . ?
H22A C22 H22B 108.3 . . ?
O22 C23 C22 109.9(2) . . ?
O22 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
O22 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O22 C24 H24A 109.5 . . ?
O22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 O31 C31 112.20(18) . . ?
C32 O31 K1 137.56(14) . . ?
C31 O31 K1 106.82(13) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C32 107.6(2) . 2_677 ?
O31 C32 H32A 110.2 . . ?
C32 C32 H32A 110.2 2_677 . ?
O31 C32 H32B 110.2 . . ?
C32 C32 H32B 110.2 2_677 . ?
H32A C32 H32B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 B1 C1 C6 -178.00(18) 2_667 . . . ?
C11 B1 C1 C6 1.6(3) . . . . ?
K1 B1 C1 C6 118.88(18) 2_667 . . . ?
K1 B1 C1 C6 -112.77(18) . . . . ?
C2 B1 C1 C2 0.1(3) 2_667 . . . ?
C11 B1 C1 C2 179.74(17) . . . . ?
K1 B1 C1 C2 -63.04(17) 2_667 . . . ?
K1 B1 C1 C2 65.32(16) . . . . ?
C2 B1 C1 K1 -65.23(16) 2_667 . . . ?
C11 B1 C1 K1 114.42(17) . . . . ?
K1 B1 C1 K1 -128.36(5) 2_667 . . . ?
C2 B1 C1 K1 63.13(16) 2_667 . . 2_667 ?
C11 B1 C1 K1 -117.23(18) . . . 2_667 ?
K1 B1 C1 K1 128.36(5) . . . 2_667 ?
C6 C1 C2 C3 0.0(3) . . . . ?
B1 C1 C2 C3 -178.21(18) . . . . ?
K1 C1 C2 C3 -111.19(16) . . . . ?
K1 C1 C2 C3 120.29(16) 2_667 . . . ?
C6 C1 C2 B1 178.07(18) . . . 2_667 ?
B1 C1 C2 B1 -0.1(3) . . . 2_667 ?
K1 C1 C2 B1 66.93(16) . . . 2_667 ?
K1 C1 C2 B1 -61.60(16) 2_667 . . 2_667 ?
C6 C1 C2 K1 111.14(16) . . . . ?
B1 C1 C2 K1 -67.03(17) . . . . ?
K1 C1 C2 K1 -128.53(5) 2_667 . . . ?
C6 C1 C2 K1 -120.33(16) . . . 2_667 ?
B1 C1 C2 K1 61.50(17) . . . 2_667 ?
K1 C1 C2 K1 128.53(5) . . . 2_667 ?
C1 C2 C3 C4 0.3(3) . . . . ?
B1 C2 C3 C4 -177.79(19) 2_667 . . . ?
K1 C2 C3 C4 -86.2(2) . . . . ?
K1 C2 C3 C4 90.6(2) 2_667 . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
B1 C1 C6 C5 178.13(19) . . . . ?
K1 C1 C6 C5 85.9(2) . . . . ?
K1 C1 C6 C5 -91.6(2) 2_667 . . . ?
C2 B1 C11 C12 68.8(3) 2_667 . . . ?
C1 B1 C11 C12 -110.8(2) . . . . ?
K1 B1 C11 C12 156.08(15) 2_667 . . . ?
K1 B1 C11 C12 -24.7(2) . . . . ?
C2 B1 C11 C16 -113.6(2) 2_667 . . . ?
C1 B1 C11 C16 66.8(3) . . . . ?
K1 B1 C11 C16 -26.4(2) 2_667 . . . ?
K1 B1 C11 C16 152.84(15) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
B1 C11 C12 C13 178.20(19) . . . . ?
C16 C11 C12 C17 -176.32(19) . . . . ?
B1 C11 C12 C17 1.4(3) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C17 C12 C13 C14 174.9(2) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C18 -178.4(2) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C18 C14 C15 C16 -179.7(2) . . . . ?
C14 C15 C16 C11 -1.8(3) . . . . ?
C14 C15 C16 C19 177.4(2) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
B1 C11 C16 C15 -176.38(19) . . . . ?
C12 C11 C16 C19 -177.90(19) . . . . ?
B1 C11 C16 C19 4.4(3) . . . . ?
C21 O21 C22 C23 -160.3(2) . . . . ?
K1 O21 C22 C23 73.0(2) . . . . ?
C21 O21 C22 K1 126.7(2) . . . . ?
C24 O22 C23 C22 178.3(2) . . . . ?
K1 O22 C23 C22 16.2(3) . . . . ?
O21 C22 C23 O22 -63.4(3) . . . . ?
K1 C22 C23 O22 -12.0(2) . . . . ?
C31 O31 C32 C32 -173.8(3) . . . 2_677 ?
K1 O31 C32 C32 30.7(4) . . . 2_677 ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.056


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa3102
_database_code_depnum_ccdc_archive 'CCDC 2238021'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT910_wa3102              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 B2 K2 O6'
_chemical_formula_sum            'C30 H44 B2 K2 O6'
_chemical_formula_weight         600.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.8057(7)
_cell_length_b                   14.5978(9)
_cell_length_c                   17.7056(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3309.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11918
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.324
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11918
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         25.619
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6187
_reflns_number_gt                5840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6187
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.83300(4) 0.59178(4) 0.35998(3) 0.03184(14) Uani 1 1 d . . . . .
K2 K 0.46731(4) 0.33645(4) 0.30727(3) 0.03113(14) Uani 1 1 d . . . . .
B1 B 0.5965(2) 0.50690(19) 0.25401(15) 0.0251(5) Uani 1 1 d . . . . .
H1 H 0.612(2) 0.435(2) 0.2320(16) 0.030(7) Uiso 1 1 d . . . . .
B2 B 0.5622(2) 0.68193(18) 0.30669(15) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.550(2) 0.757(2) 0.3282(17) 0.031(7) Uiso 1 1 d . . . . .
C1 C 0.68072(17) 0.58158(17) 0.22435(12) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.66497(18) 0.67225(16) 0.25216(12) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.74006(19) 0.73902(18) 0.23571(14) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.730600 0.799548 0.254204 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8287(2) 0.71871(19) 0.19270(16) 0.0352(5) Uani 1 1 d . . . . .
H4 H 0.878733 0.765100 0.182412 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8433(2) 0.6311(2) 0.16521(14) 0.0357(6) Uani 1 1 d . . . . .
H5 H 0.903429 0.616961 0.135993 0.043 Uiso 1 1 calc R U . . .
C6 C 0.76928(19) 0.56341(18) 0.18060(14) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.779298 0.503530 0.160870 0.036 Uiso 1 1 calc R U . . .
C11 C 0.48232(18) 0.54843(17) 0.23190(12) 0.0246(5) Uani 1 1 d . . . . .
C12 C 0.46458(19) 0.63918(16) 0.25884(12) 0.0250(5) Uani 1 1 d . . . . .
C13 C 0.36853(19) 0.68086(18) 0.24421(15) 0.0311(5) Uani 1 1 d . . . . .
H13 H 0.355534 0.740708 0.263062 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2908(2) 0.6361(2) 0.20224(17) 0.0378(6) Uani 1 1 d . . . . .
H14 H 0.226252 0.665862 0.192418 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3086(2) 0.5488(2) 0.17528(15) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.256475 0.518378 0.146489 0.043 Uiso 1 1 calc R U . . .
C16 C 0.40375(19) 0.50515(18) 0.19049(13) 0.0292(5) Uani 1 1 d . . . . .
H16 H 0.415049 0.444761 0.172231 0.035 Uiso 1 1 calc R U . . .
C21 C 0.60551(17) 0.51711(17) 0.34621(13) 0.0243(5) Uani 1 1 d . . . . .
C22 C 0.58582(17) 0.60804(17) 0.37276(12) 0.0244(5) Uani 1 1 d . . . . .
C23 C 0.59488(19) 0.62559(19) 0.44982(14) 0.0292(5) Uani 1 1 d . . . . .
H23 H 0.581059 0.685542 0.468135 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6238(2) 0.5572(2) 0.50075(13) 0.0343(6) Uani 1 1 d . . . . .
H24 H 0.627990 0.570483 0.553187 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6464(2) 0.46981(19) 0.47484(14) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.668178 0.423488 0.509070 0.040 Uiso 1 1 calc R U . . .
C26 C 0.63672(19) 0.45054(18) 0.39787(14) 0.0285(5) Uani 1 1 d . . . . .
H26 H 0.651835 0.390500 0.380303 0.034 Uiso 1 1 calc R U . . .
O31 O 0.4600(2) 0.25659(19) 0.44787(13) 0.0559(6) Uani 1 1 d . . . . .
O32 O 0.32273(17) 0.40259(16) 0.40488(13) 0.0498(5) Uani 1 1 d . . . . .
C31 C 0.5543(3) 0.2231(3) 0.4781(3) 0.0658(11) Uani 1 1 d . . . . .
H31A H 0.591618 0.188012 0.439410 0.099 Uiso 1 1 calc R U . . .
H31B H 0.597737 0.274666 0.494599 0.099 Uiso 1 1 calc R U . . .
H31C H 0.539247 0.183397 0.521388 0.099 Uiso 1 1 calc R U . . .
C32 C 0.4014(4) 0.3088(4) 0.5018(2) 0.0727(12) Uani 1 1 d . . . . .
H32A H 0.443460 0.361384 0.519714 0.087 Uiso 1 1 calc R U . . .
H32B H 0.383887 0.270032 0.545943 0.087 Uiso 1 1 calc R U . . .
C33 C 0.3041(3) 0.3422(4) 0.4654(2) 0.0687(11) Uani 1 1 d . . . . .
H33A H 0.263823 0.288981 0.446669 0.082 Uiso 1 1 calc R U . . .
H33B H 0.260886 0.373863 0.503738 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3451(2) 0.4942(3) 0.4253(2) 0.0588(10) Uani 1 1 d . . . . .
H34A H 0.356783 0.530647 0.379553 0.088 Uiso 1 1 calc R U . . .
H34B H 0.285985 0.519716 0.453488 0.088 Uiso 1 1 calc R U . . .
H34C H 0.407847 0.495764 0.456874 0.088 Uiso 1 1 calc R U . . .
O41 O 0.88478(18) 0.56894(15) 0.50438(12) 0.0452(5) Uani 1 1 d . . . . .
O42 O 0.87999(18) 0.74464(15) 0.44927(12) 0.0438(5) Uani 1 1 d . . . . .
C41 C 0.9299(3) 0.4844(2) 0.52630(18) 0.0494(8) Uani 1 1 d . . . . .
H41A H 0.905465 0.435780 0.492516 0.074 Uiso 1 1 calc R U . . .
H41B H 1.006175 0.488918 0.523252 0.074 Uiso 1 1 calc R U . . .
H41C H 0.909397 0.470137 0.578301 0.074 Uiso 1 1 calc R U . . .
C42 C 0.9168(2) 0.6426(2) 0.55092(15) 0.0407(7) Uani 1 1 d . . . . .
H42A H 0.993002 0.652359 0.545855 0.049 Uiso 1 1 calc R U . . .
H42B H 0.901197 0.628609 0.604456 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8587(2) 0.7272(2) 0.52658(16) 0.0419(7) Uani 1 1 d . . . . .
H43A H 0.782728 0.718167 0.533913 0.050 Uiso 1 1 calc R U . . .
H43B H 0.880924 0.780116 0.557594 0.050 Uiso 1 1 calc R U . . .
C44 C 0.8350(4) 0.8275(2) 0.4236(2) 0.0682(11) Uani 1 1 d . . . . .
H44A H 0.851946 0.836433 0.370158 0.102 Uiso 1 1 calc R U . . .
H44B H 0.759062 0.824832 0.429866 0.102 Uiso 1 1 calc R U . . .
H44C H 0.862981 0.878783 0.453144 0.102 Uiso 1 1 calc R U . . .
O51 O 0.94029(18) 0.42966(17) 0.31558(17) 0.0592(6) Uani 1 1 d . . . . .
O52 O 1.04624(16) 0.60140(17) 0.33658(14) 0.0520(5) Uani 1 1 d . . . . .
C51 C 0.8837(4) 0.3599(3) 0.2776(3) 0.0801(14) Uani 1 1 d . . . . .
H51A H 0.821866 0.343498 0.307264 0.120 Uiso 1 1 calc R U . . .
H51B H 0.861880 0.382200 0.227805 0.120 Uiso 1 1 calc R U . . .
H51C H 0.928236 0.305822 0.271404 0.120 Uiso 1 1 calc R U . . .
C52 C 1.0309(3) 0.4569(3) 0.2758(2) 0.0552(8) Uani 1 1 d . . . . .
H52A H 1.010822 0.491265 0.229882 0.066 Uiso 1 1 calc R U . . .
H52B H 1.070919 0.402067 0.260055 0.066 Uiso 1 1 calc R U . . .
C53 C 1.0968(2) 0.5156(3) 0.3252(2) 0.0505(8) Uani 1 1 d . . . . .
H53A H 1.107968 0.484883 0.374359 0.061 Uiso 1 1 calc R U . . .
H53B H 1.165760 0.525390 0.301232 0.061 Uiso 1 1 calc R U . . .
C54 C 1.1076(3) 0.6619(3) 0.3803(2) 0.0631(10) Uani 1 1 d . . . . .
H54A H 1.070191 0.719927 0.386811 0.095 Uiso 1 1 calc R U . . .
H54B H 1.121086 0.634485 0.429846 0.095 Uiso 1 1 calc R U . . .
H54C H 1.174047 0.673243 0.354472 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O41 2.662(2) . ?
K1 O52 2.766(2) . ?
K1 O42 2.800(2) . ?
K1 O51 2.847(2) . ?
K1 C1 3.097(2) . ?
K1 C2 3.107(2) . ?
K1 C21 3.120(2) . ?
K1 C22 3.182(2) . ?
K1 C3 3.298(3) . ?
K1 C6 3.305(2) . ?
K1 C26 3.319(3) . ?
K1 C23 3.474(3) . ?
K2 O32 2.710(2) . ?
K2 O31 2.750(2) . ?
K2 B2 3.050(3) 3_645 ?
K2 C3 3.107(3) 3_645 ?
K2 C2 3.118(2) 3_645 ?
K2 B1 3.133(3) . ?
K2 C26 3.171(3) . ?
K2 C13 3.226(3) 3_645 ?
K2 C12 3.229(2) 3_645 ?
K2 C21 3.250(2) . ?
K2 C16 3.317(3) . ?
K2 C11 3.375(2) . ?
K2 H1 2.70(3) . ?
B1 C1 1.621(4) . ?
B1 C11 1.630(3) . ?
B1 C21 1.643(3) . ?
B1 H1 1.14(3) . ?
B2 C22 1.620(3) . ?
B2 C12 1.634(3) . ?
B2 C2 1.638(3) . ?
B2 H2 1.17(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.426(3) . ?
C2 C3 1.400(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.396(3) . ?
C11 C12 1.426(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(3) . ?
C21 C22 1.431(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O31 C31 1.409(5) . ?
O31 C32 1.434(5) . ?
O32 C33 1.408(5) . ?
O32 C34 1.415(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.485(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O41 C42 1.415(4) . ?
O41 C41 1.417(4) . ?
O42 C44 1.415(4) . ?
O42 C43 1.419(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.505(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O51 C52 1.414(5) . ?
O51 C51 1.420(5) . ?
O52 C54 1.413(4) . ?
O52 C53 1.425(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.486(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 K1 O52 84.51(7) . . ?
O41 K1 O42 60.27(7) . . ?
O52 K1 O42 80.32(7) . . ?
O41 K1 O51 92.34(8) . . ?
O52 K1 O51 61.60(7) . . ?
O42 K1 O51 135.61(7) . . ?
O41 K1 C1 153.57(7) . . ?
O52 K1 C1 120.53(7) . . ?
O42 K1 C1 127.69(7) . . ?
O51 K1 C1 92.86(7) . . ?
O41 K1 C2 144.08(7) . . ?
O52 K1 C2 124.93(7) . . ?
O42 K1 C2 101.21(6) . . ?
O51 K1 C2 118.61(7) . . ?
C1 K1 C2 26.58(6) . . ?
O41 K1 C21 105.30(7) . . ?
O52 K1 C21 158.13(7) . . ?
O42 K1 C21 121.55(7) . . ?
O51 K1 C21 97.97(7) . . ?
C1 K1 C21 48.30(6) . . ?
C2 K1 C21 55.77(6) . . ?
O41 K1 C22 100.88(7) . . ?
O52 K1 C22 171.50(7) . . ?
O42 K1 C22 96.56(6) . . ?
O51 K1 C22 124.17(7) . . ?
C1 K1 C22 55.42(6) . . ?
C2 K1 C22 47.67(6) . . ?
C21 K1 C22 26.22(6) . . ?
O41 K1 C3 144.31(7) . . ?
O52 K1 C3 102.90(7) . . ?
O42 K1 C3 86.27(6) . . ?
O51 K1 C3 122.12(8) . . ?
C1 K1 C3 44.51(6) . . ?
C2 K1 C3 25.02(6) . . ?
C21 K1 C3 80.71(6) . . ?
C22 K1 C3 68.89(6) . . ?
O41 K1 C6 165.61(7) . . ?
O52 K1 C6 96.09(7) . . ?
O42 K1 C6 134.06(7) . . ?
O51 K1 C6 75.50(7) . . ?
C1 K1 C6 24.97(6) . . ?
C2 K1 C6 44.44(6) . . ?
C21 K1 C6 69.55(6) . . ?
C22 K1 C6 80.34(6) . . ?
C3 K1 C6 49.58(7) . . ?
O41 K1 C26 85.22(7) . . ?
O52 K1 C26 144.05(7) . . ?
O42 K1 C26 122.93(7) . . ?
O51 K1 C26 84.55(7) . . ?
C1 K1 C26 69.52(6) . . ?
C2 K1 C26 80.48(6) . . ?
C21 K1 C26 24.74(6) . . ?
C22 K1 C26 43.84(6) . . ?
C3 K1 C26 105.45(6) . . ?
C6 K1 C26 85.95(6) . . ?
O41 K1 C23 78.27(7) . . ?
O52 K1 C23 158.12(7) . . ?
O42 K1 C23 79.45(6) . . ?
O51 K1 C23 131.91(7) . . ?
C1 K1 C23 79.00(6) . . ?
C2 K1 C23 67.66(6) . . ?
C21 K1 C23 42.77(6) . . ?
C22 K1 C23 23.64(6) . . ?
C3 K1 C23 84.04(6) . . ?
C6 K1 C23 103.95(6) . . ?
C26 K1 C23 48.02(7) . . ?
O32 K2 O31 63.29(8) . . ?
O32 K2 B2 126.91(7) . 3_645 ?
O31 K2 B2 106.32(8) . 3_645 ?
O32 K2 C3 74.66(7) . 3_645 ?
O31 K2 C3 89.92(7) . 3_645 ?
B2 K2 C3 52.66(7) 3_645 3_645 ?
O32 K2 C2 96.77(7) . 3_645 ?
O31 K2 C2 87.77(7) . 3_645 ?
B2 K2 C2 30.78(6) 3_645 3_645 ?
C3 K2 C2 25.99(6) 3_645 3_645 ?
O32 K2 B1 105.64(7) . . ?
O31 K2 B1 128.83(8) . . ?
B2 K2 B1 116.98(7) 3_645 . ?
C3 K2 B1 137.82(7) 3_645 . ?
C2 K2 B1 142.73(6) 3_645 . ?
O32 K2 C26 87.57(7) . . ?
O31 K2 C26 77.77(7) . . ?
B2 K2 C26 143.90(7) 3_645 . ?
C3 K2 C26 161.65(7) 3_645 . ?
C2 K2 C26 161.13(6) 3_645 . ?
B1 K2 C26 51.24(7) . . ?
O32 K2 C13 151.16(8) . 3_645 ?
O31 K2 C13 88.83(7) . 3_645 ?
B2 K2 C13 51.19(7) 3_645 3_645 ?
C3 K2 C13 99.52(7) 3_645 3_645 ?
C2 K2 C13 73.59(6) 3_645 3_645 ?
B1 K2 C13 97.48(7) . 3_645 ?
C26 K2 C13 93.84(7) . 3_645 ?
O32 K2 C12 137.17(7) . 3_645 ?
O31 K2 C12 87.67(7) . 3_645 ?
B2 K2 C12 30.00(6) 3_645 3_645 ?
C3 K2 C12 74.56(7) 3_645 3_645 ?
C2 K2 C12 48.60(6) 3_645 3_645 ?
B1 K2 C12 117.17(7) . 3_645 ?
C26 K2 C12 117.85(6) . 3_645 ?
C13 K2 C12 24.99(6) 3_645 3_645 ?
O32 K2 C21 87.00(6) . . ?
O31 K2 C21 99.82(7) . . ?
B2 K2 C21 143.90(7) 3_645 . ?
C3 K2 C21 152.73(7) 3_645 . ?
C2 K2 C21 172.41(6) 3_645 . ?
B1 K2 C21 29.77(6) . . ?
C26 K2 C21 25.02(6) . . ?
C13 K2 C21 106.05(6) 3_645 . ?
C12 K2 C21 130.81(6) 3_645 . ?
O32 K2 C16 88.02(7) . . ?
O31 K2 C16 150.52(7) . . ?
B2 K2 C16 96.10(7) 3_645 . ?
C3 K2 C16 88.71(7) 3_645 . ?
C2 K2 C16 103.13(6) 3_645 . ?
B1 K2 C16 49.63(7) . . ?
C26 K2 C16 95.35(6) . . ?
C13 K2 C16 120.43(7) 3_645 . ?
C12 K2 C16 120.17(6) 3_645 . ?
C21 K2 C16 70.33(6) . . ?
O32 K2 C11 87.96(7) . . ?
O31 K2 C11 138.45(7) . . ?
B2 K2 C11 115.06(6) 3_645 . ?
C3 K2 C11 111.81(6) 3_645 . ?
C2 K2 C11 127.04(6) 3_645 . ?
B1 K2 C11 28.70(6) . . ?
C26 K2 C11 71.31(6) . . ?
C13 K2 C11 119.78(6) 3_645 . ?
C12 K2 C11 131.22(6) 3_645 . ?
C21 K2 C11 46.29(6) . . ?
C16 K2 C11 24.06(6) . . ?
O32 K2 H1 126.5(6) . . ?
O31 K2 H1 134.2(6) . . ?
B2 K2 H1 98.8(6) 3_645 . ?
C3 K2 H1 135.2(6) 3_645 . ?
C2 K2 H1 128.0(6) 3_645 . ?
B1 K2 H1 20.8(6) . . ?
C26 K2 H1 60.0(6) . . ?
C13 K2 H1 77.8(6) 3_645 . ?
C12 K2 H1 96.3(6) 3_645 . ?
C21 K2 H1 45.4(6) . . ?
C16 K2 H1 57.7(6) . . ?
C11 K2 H1 43.7(6) . . ?
C1 B1 C11 105.60(19) . . ?
C1 B1 C21 102.35(19) . . ?
C11 B1 C21 105.55(19) . . ?
C1 B1 K2 169.38(16) . . ?
C11 B1 K2 83.93(14) . . ?
C21 B1 K2 79.06(13) . . ?
C1 B1 H1 113.2(15) . . ?
C11 B1 H1 114.7(15) . . ?
C21 B1 H1 114.3(15) . . ?
K2 B1 H1 57.5(15) . . ?
C22 B2 C12 105.24(18) . . ?
C22 B2 C2 102.62(18) . . ?
C12 B2 C2 106.02(18) . . ?
C22 B2 K2 173.46(16) . 3_655 ?
C12 B2 K2 81.06(13) . 3_655 ?
C2 B2 K2 76.91(12) . 3_655 ?
C22 B2 H2 114.4(15) . . ?
C12 B2 H2 114.9(14) . . ?
C2 B2 H2 112.6(15) . . ?
K2 B2 H2 60.5(15) 3_655 . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 B1 126.3(2) . . ?
C2 C1 B1 114.70(19) . . ?
C6 C1 K1 85.87(14) . . ?
C2 C1 K1 77.11(12) . . ?
B1 C1 K1 101.55(13) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 B2 127.9(2) . . ?
C1 C2 B2 113.4(2) . . ?
C3 C2 K1 85.14(14) . . ?
C1 C2 K1 76.31(12) . . ?
B2 C2 K1 103.10(13) . . ?
C3 C2 K2 76.57(14) . 3_655 ?
C1 C2 K2 132.35(14) . 3_655 ?
B2 C2 K2 72.32(12) . 3_655 ?
K1 C2 K2 150.95(8) . 3_655 ?
C4 C3 C2 121.5(2) . . ?
C4 C3 K2 131.09(17) . 3_655 ?
C2 C3 K2 77.44(14) . 3_655 ?
C4 C3 K1 86.12(15) . . ?
C2 C3 K1 69.84(13) . . ?
K2 C3 K1 140.37(9) 3_655 . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K2 C3 H3 63.2 3_655 . ?
K1 C3 H3 115.0 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 K1 78.79(15) . . ?
C3 C4 K1 70.35(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
K1 C4 H4 122.0 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 K1 78.43(15) . . ?
C6 C5 K1 70.48(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
K1 C5 H5 122.1 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 K1 86.06(15) . . ?
C1 C6 K1 69.16(13) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
K1 C6 H6 115.8 . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 B1 127.2(2) . . ?
C12 C11 B1 114.1(2) . . ?
C16 C11 K2 75.62(14) . . ?
C12 C11 K2 135.26(14) . . ?
B1 C11 K2 67.37(12) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 B2 127.1(2) . . ?
C11 C12 B2 114.0(2) . . ?
C13 C12 K2 77.41(14) . 3_655 ?
C11 C12 K2 131.62(14) . 3_655 ?
B2 C12 K2 68.94(12) . 3_655 ?
C12 C13 C14 121.3(2) . . ?
C12 C13 K2 77.60(14) . 3_655 ?
C14 C13 K2 129.79(19) . 3_655 ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
K2 C13 H13 64.3 3_655 . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.5(2) . . ?
C11 C16 K2 80.32(14) . . ?
C15 C16 K2 132.14(18) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
K2 C16 H16 59.1 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 B1 127.5(2) . . ?
C22 C21 B1 113.5(2) . . ?
C26 C21 K1 85.67(14) . . ?
C22 C21 K1 79.32(13) . . ?
B1 C21 K1 100.09(14) . . ?
C26 C21 K2 74.30(14) . . ?
C22 C21 K2 136.61(15) . . ?
B1 C21 K2 71.17(13) . . ?
K1 C21 K2 143.95(8) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 B2 126.9(2) . . ?
C21 C22 B2 114.42(19) . . ?
C23 C22 K1 90.03(15) . . ?
C21 C22 K1 74.46(13) . . ?
B2 C22 K1 100.60(13) . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 K1 66.33(13) . . ?
C24 C23 K1 87.79(16) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
K1 C23 H23 116.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.7(2) . . ?
C21 C26 K2 80.67(14) . . ?
C25 C26 K2 131.28(18) . . ?
C21 C26 K1 69.59(13) . . ?
C25 C26 K1 90.30(16) . . ?
K2 C26 K1 137.91(8) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
K2 C26 H26 59.3 . . ?
K1 C26 H26 110.6 . . ?
C31 O31 C32 112.3(3) . . ?
C31 O31 K2 117.5(2) . . ?
C32 O31 K2 113.3(2) . . ?
C33 O32 C34 115.6(3) . . ?
C33 O32 K2 112.2(2) . . ?
C34 O32 K2 111.19(19) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C33 108.9(3) . . ?
O31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
O31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O32 C33 C32 113.2(3) . . ?
O32 C33 K2 45.88(15) . . ?
C32 C33 K2 80.7(2) . . ?
O32 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
K2 C33 H33A 91.4 . . ?
O32 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
K2 C33 H33B 153.5 . . ?
H33A C33 H33B 107.7 . . ?
O32 C34 K2 46.54(14) . . ?
O32 C34 H34A 109.5 . . ?
K2 C34 H34A 78.1 . . ?
O32 C34 H34B 109.5 . . ?
K2 C34 H34B 154.7 . . ?
H34A C34 H34B 109.5 . . ?
O32 C34 H34C 109.5 . . ?
K2 C34 H34C 89.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 O41 C41 112.5(2) . . ?
C42 O41 K1 122.44(17) . . ?
C41 O41 K1 118.28(18) . . ?
C44 O42 C43 112.6(3) . . ?
C44 O42 K1 114.40(19) . . ?
C43 O42 K1 111.11(17) . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 C43 108.2(2) . . ?
O41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
O42 C43 C42 109.2(2) . . ?
O42 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
O42 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O42 C44 H44A 109.5 . . ?
O42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 O51 C51 112.6(3) . . ?
C52 O51 K1 107.46(19) . . ?
C51 O51 K1 118.7(2) . . ?
C54 O52 C53 112.0(3) . . ?
C54 O52 K1 119.92(19) . . ?
C53 O52 K1 115.16(18) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C52 C53 109.6(3) . . ?
O51 C52 K1 50.13(15) . . ?
C53 C52 K1 80.69(18) . . ?
O51 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
K1 C52 H52A 83.0 . . ?
O51 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
K1 C52 H52B 159.9 . . ?
H52A C52 H52B 108.2 . . ?
O52 C53 C52 109.4(3) . . ?
O52 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
O52 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
O52 C54 H54A 109.5 . . ?
O52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 -130.6(2) . . . . ?
C21 B1 C1 C6 119.2(2) . . . . ?
K2 B1 C1 C6 22.6(10) . . . . ?
C11 B1 C1 C2 55.0(2) . . . . ?
C21 B1 C1 C2 -55.2(2) . . . . ?
K2 B1 C1 C2 -151.7(8) . . . . ?
C11 B1 C1 K1 136.02(15) . . . . ?
C21 B1 C1 K1 25.78(18) . . . . ?
K2 B1 C1 K1 -70.7(9) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
B1 C1 C2 C3 173.6(2) . . . . ?
K1 C1 C2 C3 76.62(19) . . . . ?
C6 C1 C2 B2 -176.4(2) . . . . ?
B1 C1 C2 B2 -1.6(3) . . . . ?
K1 C1 C2 B2 -98.56(16) . . . . ?
C6 C1 C2 K1 -77.87(19) . . . . ?
B1 C1 C2 K1 96.94(17) . . . . ?
C6 C1 C2 K2 96.6(2) . . . 3_655 ?
B1 C1 C2 K2 -88.6(2) . . . 3_655 ?
K1 C1 C2 K2 174.50(18) . . . 3_655 ?
C22 B2 C2 C3 -117.2(2) . . . . ?
C12 B2 C2 C3 132.7(2) . . . . ?
K2 B2 C2 C3 56.1(2) 3_655 . . . ?
C22 B2 C2 C1 57.5(2) . . . . ?
C12 B2 C2 C1 -52.7(2) . . . . ?
K2 B2 C2 C1 -129.23(16) 3_655 . . . ?
C22 B2 C2 K1 -23.10(18) . . . . ?
C12 B2 C2 K1 -133.25(15) . . . . ?
K2 B2 C2 K1 150.21(8) 3_655 . . . ?
C22 B2 C2 K2 -173.31(17) . . . 3_655 ?
C12 B2 C2 K2 76.54(15) . . . 3_655 ?
C1 C2 C3 C4 0.4(3) . . . . ?
B2 C2 C3 C4 174.8(2) . . . . ?
K1 C2 C3 C4 71.9(2) . . . . ?
K2 C2 C3 C4 -130.8(2) 3_655 . . . ?
C1 C2 C3 K2 131.18(18) . . . 3_655 ?
B2 C2 C3 K2 -54.4(2) . . . 3_655 ?
K1 C2 C3 K2 -157.27(6) . . . 3_655 ?
C1 C2 C3 K1 -71.56(17) . . . . ?
B2 C2 C3 K1 102.8(2) . . . . ?
K2 C2 C3 K1 157.27(6) 3_655 . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
K2 C3 C4 C5 -101.1(3) 3_655 . . . ?
K1 C3 C4 C5 63.7(2) . . . . ?
C2 C3 C4 K1 -63.4(2) . . . . ?
K2 C3 C4 K1 -164.8(2) 3_655 . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
K1 C4 C5 C6 59.4(2) . . . . ?
C3 C4 C5 K1 -59.4(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
K1 C5 C6 C1 62.5(2) . . . . ?
C4 C5 C6 K1 -63.5(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
B1 C1 C6 C5 -172.6(2) . . . . ?
K1 C1 C6 C5 -71.3(2) . . . . ?
C2 C1 C6 K1 72.84(17) . . . . ?
B1 C1 C6 K1 -101.3(2) . . . . ?
C1 B1 C11 C16 126.0(2) . . . . ?
C21 B1 C11 C16 -126.0(2) . . . . ?
K2 B1 C11 C16 -49.2(2) . . . . ?
C1 B1 C11 C12 -53.8(2) . . . . ?
C21 B1 C11 C12 54.2(2) . . . . ?
K2 B1 C11 C12 131.04(17) . . . . ?
C1 B1 C11 K2 175.21(18) . . . . ?
C21 B1 C11 K2 -76.84(16) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
B1 C11 C12 C13 -178.9(2) . . . . ?
K2 C11 C12 C13 -97.4(3) . . . . ?
C16 C11 C12 B2 179.8(2) . . . . ?
B1 C11 C12 B2 -0.4(3) . . . . ?
K2 C11 C12 B2 81.1(3) . . . . ?
C16 C11 C12 K2 -97.7(2) . . . 3_655 ?
B1 C11 C12 K2 82.0(2) . . . 3_655 ?
K2 C11 C12 K2 163.54(9) . . . 3_655 ?
C22 B2 C12 C13 124.0(2) . . . . ?
C2 B2 C12 C13 -127.7(2) . . . . ?
K2 B2 C12 C13 -54.2(2) 3_655 . . . ?
C22 B2 C12 C11 -54.4(2) . . . . ?
C2 B2 C12 C11 53.9(2) . . . . ?
K2 B2 C12 C11 127.43(17) 3_655 . . . ?
C22 B2 C12 K2 178.20(18) . . . 3_655 ?
C2 B2 C12 K2 -73.51(15) . . . 3_655 ?
C11 C12 C13 C14 -1.6(4) . . . . ?
B2 C12 C13 C14 -179.8(2) . . . . ?
K2 C12 C13 C14 129.3(3) 3_655 . . . ?
C11 C12 C13 K2 -130.85(19) . . . 3_655 ?
B2 C12 C13 K2 50.9(2) . . . 3_655 ?
C12 C13 C14 C15 0.7(4) . . . . ?
K2 C13 C14 C15 101.0(3) 3_655 . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
B1 C11 C16 C15 -179.9(2) . . . . ?
K2 C11 C16 C15 133.9(2) . . . . ?
C12 C11 C16 K2 -134.08(19) . . . . ?
B1 C11 C16 K2 46.2(2) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C14 C15 C16 K2 106.0(3) . . . . ?
C1 B1 C21 C26 -117.7(3) . . . . ?
C11 B1 C21 C26 132.0(2) . . . . ?
K2 B1 C21 C26 51.5(2) . . . . ?
C1 B1 C21 C22 57.2(2) . . . . ?
C11 B1 C21 C22 -53.1(3) . . . . ?
K2 B1 C21 C22 -133.55(18) . . . . ?
C1 B1 C21 K1 -25.44(18) . . . . ?
C11 B1 C21 K1 -135.73(15) . . . . ?
K2 B1 C21 K1 143.80(8) . . . . ?
C1 B1 C21 K2 -169.25(17) . . . . ?
C11 B1 C21 K2 80.47(16) . . . . ?
C26 C21 C22 C23 -2.4(3) . . . . ?
B1 C21 C22 C23 -177.8(2) . . . . ?
K1 C21 C22 C23 -81.3(2) . . . . ?
K2 C21 C22 C23 95.2(3) . . . . ?
C26 C21 C22 B2 173.7(2) . . . . ?
B1 C21 C22 B2 -1.7(3) . . . . ?
K1 C21 C22 B2 94.78(17) . . . . ?
K2 C21 C22 B2 -88.6(2) . . . . ?
C26 C21 C22 K1 79.0(2) . . . . ?
B1 C21 C22 K1 -96.46(18) . . . . ?
K2 C21 C22 K1 176.6(2) . . . . ?
C12 B2 C22 C23 -128.8(2) . . . . ?
C2 B2 C22 C23 120.4(2) . . . . ?
C12 B2 C22 C21 55.4(2) . . . . ?
C2 B2 C22 C21 -55.3(2) . . . . ?
C12 B2 C22 K1 133.05(15) . . . . ?
C2 B2 C22 K1 22.30(17) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
B2 C22 C23 C24 -174.7(2) . . . . ?
K1 C22 C23 C24 -71.4(2) . . . . ?
C21 C22 C23 K1 72.26(19) . . . . ?
B2 C22 C23 K1 -103.3(2) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
K1 C23 C24 C25 -59.0(2) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
B1 C21 C26 C25 176.5(2) . . . . ?
K1 C21 C26 C25 77.1(2) . . . . ?
K2 C21 C26 C25 -133.2(2) . . . . ?
C22 C21 C26 K2 135.0(2) . . . . ?
B1 C21 C26 K2 -50.3(2) . . . . ?
K1 C21 C26 K2 -149.71(6) . . . . ?
C22 C21 C26 K1 -75.30(19) . . . . ?
B1 C21 C26 K1 99.4(2) . . . . ?
K2 C21 C26 K1 149.71(6) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C24 C25 C26 K2 -106.4(3) . . . . ?
C24 C25 C26 K1 66.4(2) . . . . ?
C31 O31 C32 C33 179.4(3) . . . . ?
K2 O31 C32 C33 43.3(4) . . . . ?
C34 O32 C33 C32 -80.3(4) . . . . ?
K2 O32 C33 C32 48.6(4) . . . . ?
C34 O32 C33 K2 -128.9(3) . . . . ?
O31 C32 C33 O32 -63.3(5) . . . . ?
O31 C32 C33 K2 -30.2(3) . . . . ?
C33 O32 C34 K2 129.4(3) . . . . ?
C41 O41 C42 C43 -175.9(3) . . . . ?
K1 O41 C42 C43 33.4(3) . . . . ?
C44 O42 C43 C42 -175.1(3) . . . . ?
K1 O42 C43 C42 55.1(3) . . . . ?
O41 C42 C43 O42 -58.2(3) . . . . ?
C51 O51 C52 C53 -168.8(3) . . . . ?
K1 O51 C52 C53 58.6(3) . . . . ?
C51 O51 C52 K1 132.6(3) . . . . ?
C54 O52 C53 C52 -177.2(3) . . . . ?
K1 O52 C53 C52 41.1(3) . . . . ?
O51 C52 C53 O52 -69.7(4) . . . . ?
K1 C52 C53 O52 -28.1(2) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa3332
_database_code_depnum_ccdc_archive 'CCDC 2238023'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_wa3332              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: This is due to the higher translational pseudo-symmetry. The
average intensity of the 'B-reflections' (hkl, h+l=2n+1) is only slightly
smaller, I/sigma=4.0 vs 5.0 for all reflections. As a result, the
refinement in the B-subcell gives much worse R1 and wR2.
;
_vrf_PLAT112_wa3332              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: This is due to the higher translational pseudo-symmetry. The
average intensity of the 'B-reflections' (hkl, h+l=2n+1) is only slightly
smaller, I/sigma=4.0 vs 5.0 for all reflections.
;
_vrf_PLAT113_wa3332              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/m Check 
RESPONSE: This is due to the higher translational pseudo-symmetry. The
refinement in the B-subcell gives much worse R1 and wR2.
;
_vrf_PLAT910_wa3332              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 B2 S2, C H2 Cl2'
_chemical_formula_sum            'C23 H26 B2 Cl2 S2'
_chemical_formula_weight         459.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7930(4)
_cell_length_b                   10.3041(2)
_cell_length_c                   18.5280(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.578(3)
_cell_angle_gamma                90
_cell_volume                     2315.08(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8830
_cell_measurement_theta_min      4.3860
_cell_measurement_theta_max      32.3830

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_T_min  0.70379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            26257
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.899
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5084
_reflns_number_gt                4085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+0.2282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5084
_refine_ls_number_parameters     284
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.35511(15) 0.26292(16) 0.73104(10) 0.0157(3) Uani 1 1 d . . . . .
B2 B 0.55718(15) 0.27393(17) 0.82571(10) 0.0173(4) Uani 1 1 d . . . . .
S1 S 0.20907(3) 0.25463(4) 0.65165(2) 0.01774(11) Uani 1 1 d . . . . .
S2 S 0.71382(3) 0.28241(4) 0.88817(2) 0.02272(12) Uani 1 1 d . . . . .
C1 C 0.12692(15) 0.39111(17) 0.66323(11) 0.0271(4) Uani 1 1 d . . . . .
H1A H 0.055906 0.390423 0.622362 0.041 Uiso 1 1 calc R U . . .
H1B H 0.165991 0.472056 0.661012 0.041 Uiso 1 1 calc R U . . .
H1C H 0.114347 0.384785 0.712598 0.041 Uiso 1 1 calc R U . . .
C2 C 0.13340(15) 0.11914(17) 0.67186(10) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.106489 0.141449 0.714243 0.041 Uiso 1 1 calc R U . . .
H2B H 0.181972 0.043329 0.685659 0.041 Uiso 1 1 calc R U . . .
H2C H 0.070658 0.099061 0.626644 0.041 Uiso 1 1 calc R U . . .
C3 C 0.72852(17) 0.42439(19) 0.94845(11) 0.0346(5) Uani 1 1 d . . . . .
H3A H 0.721387 0.502959 0.917444 0.052 Uiso 1 1 calc R U . . .
H3B H 0.801183 0.423197 0.987584 0.052 Uiso 1 1 calc R U . . .
H3C H 0.670949 0.423733 0.972902 0.052 Uiso 1 1 calc R U . . .
C4 C 0.73777(17) 0.15065(19) 0.95574(11) 0.0342(4) Uani 1 1 d . . . . .
H4A H 0.669821 0.132277 0.967545 0.051 Uiso 1 1 calc R U . . .
H4B H 0.796216 0.175054 1.002517 0.051 Uiso 1 1 calc R U . . .
H4C H 0.760275 0.073105 0.933845 0.051 Uiso 1 1 calc R U . . .
C11 C 0.42764(13) 0.13923(14) 0.72098(9) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.53723(13) 0.14419(14) 0.77348(9) 0.0162(3) Uani 1 1 d . . . . .
C13 C 0.61229(14) 0.04804(15) 0.77005(10) 0.0217(3) Uani 1 1 d . . . . .
H13 H 0.685295 0.050893 0.804642 0.026 Uiso 1 1 calc R U . . .
C14 C 0.58216(16) -0.05242(16) 0.71669(11) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.633971 -0.117887 0.715704 0.031 Uiso 1 1 calc R U . . .
C15 C 0.47676(15) -0.05601(15) 0.66546(10) 0.0240(4) Uani 1 1 d . . . . .
H15 H 0.456228 -0.123491 0.628693 0.029 Uiso 1 1 calc R U . . .
C16 C 0.40029(14) 0.03930(15) 0.66757(9) 0.0200(3) Uani 1 1 d . . . . .
H16 H 0.328102 0.035974 0.631860 0.024 Uiso 1 1 calc R U . . .
C21 C 0.42182(13) 0.38647(14) 0.71311(9) 0.0165(3) Uani 1 1 d . . . . .
C22 C 0.53144(13) 0.39326(14) 0.76480(9) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.60232(14) 0.48859(15) 0.75416(10) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.675231 0.494111 0.788708 0.028 Uiso 1 1 calc R U . . .
C24 C 0.56821(16) 0.57632(16) 0.69358(11) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.617565 0.641006 0.687368 0.034 Uiso 1 1 calc R U . . .
C25 C 0.46251(16) 0.56870(16) 0.64277(11) 0.0264(4) Uani 1 1 d . . . . .
H25 H 0.439420 0.627506 0.601204 0.032 Uiso 1 1 calc R U . . .
C26 C 0.38949(14) 0.47437(15) 0.65252(9) 0.0197(3) Uani 1 1 d . . . . .
H26 H 0.316868 0.469977 0.617474 0.024 Uiso 1 1 calc R U . . .
C31 C 0.35767(14) 0.26856(14) 0.81904(9) 0.0164(3) Uani 1 1 d . . . . .
C32 C 0.46750(14) 0.27525(15) 0.87022(9) 0.0178(3) Uani 1 1 d . . . . .
C33 C 0.48303(15) 0.28033(18) 0.94851(10) 0.0249(4) Uani 1 1 d . . . . .
H33 H 0.555861 0.285424 0.983211 0.030 Uiso 1 1 calc R U . . .
C34 C 0.39432(17) 0.27809(19) 0.97670(10) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.406938 0.281284 1.030048 0.035 Uiso 1 1 calc R U . . .
C35 C 0.28780(16) 0.27122(18) 0.92687(10) 0.0263(4) Uani 1 1 d . . . . .
H35 H 0.226956 0.270053 0.945776 0.032 Uiso 1 1 calc R U . . .
C36 C 0.27033(14) 0.26603(15) 0.84877(9) 0.0193(3) Uani 1 1 d . . . . .
H36 H 0.196980 0.260614 0.814867 0.023 Uiso 1 1 calc R U . . .
C1S C 0.58662(17) 0.2526(2) 0.60671(11) 0.0340(4) Uani 1 1 d D . . . .
H1SA H 0.552567 0.337510 0.610510 0.041 Uiso 0.9 1 calc R U P A 1
H1SB H 0.574389 0.194326 0.645746 0.041 Uiso 0.9 1 calc R U P A 1
H1SC H 0.586275 0.174251 0.637570 0.041 Uiso 0.1 1 calc R U P B 2
H1SD H 0.553499 0.324736 0.627260 0.041 Uiso 0.1 1 calc R U P B 2
Cl1A Cl 0.52268(17) 0.18621(16) 0.51569(11) 0.0400(3) Uani 0.75 1 d D . P C 1
Cl2A Cl 0.7286(3) 0.2735(6) 0.6247(4) 0.0509(10) Uani 0.75 1 d D . P C 1
Cl1B Cl 0.5083(7) 0.2239(7) 0.5132(4) 0.080(2) Uani 0.25 1 d D . P C 2
Cl2B Cl 0.7229(7) 0.2922(17) 0.6142(10) 0.047(2) Uani 0.25 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C31 1.621(2) . ?
B1 C11 1.622(2) . ?
B1 C21 1.625(2) . ?
B1 S1 1.9775(18) . ?
B2 C32 1.612(2) . ?
B2 C12 1.622(2) . ?
B2 C22 1.630(2) . ?
B2 S2 1.9710(19) . ?
S1 C2 1.8048(17) . ?
S1 C1 1.8088(18) . ?
S2 C4 1.8056(19) . ?
S2 C3 1.8136(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C16 1.393(2) . ?
C11 C12 1.430(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.398(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.398(2) . ?
C21 C22 1.426(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.395(2) . ?
C31 C32 1.424(2) . ?
C32 C33 1.401(2) . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C1S Cl1B 1.728(6) . ?
C1S Cl2A 1.752(3) . ?
C1S Cl2B 1.753(7) . ?
C1S Cl1A 1.761(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 B1 C11 108.35(12) . . ?
C31 B1 C21 109.51(12) . . ?
C11 B1 C21 103.60(13) . . ?
C31 B1 S1 117.46(12) . . ?
C11 B1 S1 108.67(11) . . ?
C21 B1 S1 108.36(11) . . ?
C32 B2 C12 108.05(13) . . ?
C32 B2 C22 109.15(13) . . ?
C12 B2 C22 104.47(13) . . ?
C32 B2 S2 117.09(12) . . ?
C12 B2 S2 108.91(11) . . ?
C22 B2 S2 108.44(11) . . ?
C2 S1 C1 101.92(9) . . ?
C2 S1 B1 108.73(8) . . ?
C1 S1 B1 108.97(8) . . ?
C4 S2 C3 102.60(10) . . ?
C4 S2 B2 106.86(9) . . ?
C3 S2 B2 106.49(9) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C11 C12 118.64(14) . . ?
C16 C11 B1 129.72(15) . . ?
C12 C11 B1 111.50(13) . . ?
C13 C12 C11 118.91(14) . . ?
C13 C12 B2 129.25(14) . . ?
C11 C12 B2 111.65(13) . . ?
C12 C13 C14 121.28(16) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.67(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.12(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.36(16) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C26 C21 C22 118.91(15) . . ?
C26 C21 B1 129.15(15) . . ?
C22 C21 B1 111.68(13) . . ?
C23 C22 C21 119.01(14) . . ?
C23 C22 B2 129.27(15) . . ?
C21 C22 B2 111.50(13) . . ?
C22 C23 C24 121.25(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.83(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.01(16) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.98(16) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C36 C31 C32 118.84(15) . . ?
C36 C31 B1 129.38(15) . . ?
C32 C31 B1 111.77(14) . . ?
C33 C32 C31 118.40(15) . . ?
C33 C32 B2 129.84(15) . . ?
C31 C32 B2 111.76(14) . . ?
C34 C33 C32 121.60(17) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.86(17) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.56(17) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.73(16) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
Cl1B C1S Cl2B 111.3(6) . . ?
Cl2A C1S Cl1A 111.5(2) . . ?
Cl2A C1S H1SA 109.3 . . ?
Cl1A C1S H1SA 109.3 . . ?
Cl2A C1S H1SB 109.3 . . ?
Cl1A C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl1B C1S H1SC 109.4 . . ?
Cl2B C1S H1SC 109.4 . . ?
Cl1B C1S H1SD 109.4 . . ?
Cl2B C1S H1SD 109.4 . . ?
H1SC C1S H1SD 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 B1 C11 C16 129.02(17) . . . . ?
C21 B1 C11 C16 -114.74(17) . . . . ?
S1 B1 C11 C16 0.3(2) . . . . ?
C31 B1 C11 C12 -55.37(17) . . . . ?
C21 B1 C11 C12 60.88(16) . . . . ?
S1 B1 C11 C12 175.96(10) . . . . ?
C16 C11 C12 C13 -0.9(2) . . . . ?
B1 C11 C12 C13 -177.02(14) . . . . ?
C16 C11 C12 B2 174.58(14) . . . . ?
B1 C11 C12 B2 -1.58(18) . . . . ?
C32 B2 C12 C13 -127.23(17) . . . . ?
C22 B2 C12 C13 116.63(17) . . . . ?
S2 B2 C12 C13 0.9(2) . . . . ?
C32 B2 C12 C11 57.92(17) . . . . ?
C22 B2 C12 C11 -58.21(16) . . . . ?
S2 B2 C12 C11 -173.92(11) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
B2 C12 C13 C14 -174.72(16) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C12 C11 C16 C15 1.1(2) . . . . ?
B1 C11 C16 C15 176.46(16) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C31 B1 C21 C26 -130.96(16) . . . . ?
C11 B1 C21 C26 113.62(17) . . . . ?
S1 B1 C21 C26 -1.7(2) . . . . ?
C31 B1 C21 C22 55.11(17) . . . . ?
C11 B1 C21 C22 -60.31(16) . . . . ?
S1 B1 C21 C22 -175.61(11) . . . . ?
C26 C21 C22 C23 1.1(2) . . . . ?
B1 C21 C22 C23 175.72(14) . . . . ?
C26 C21 C22 B2 -173.97(14) . . . . ?
B1 C21 C22 B2 0.66(18) . . . . ?
C32 B2 C22 C23 129.00(17) . . . . ?
C12 B2 C22 C23 -115.64(17) . . . . ?
S2 B2 C22 C23 0.4(2) . . . . ?
C32 B2 C22 C21 -56.58(17) . . . . ?
C12 B2 C22 C21 58.79(17) . . . . ?
S2 B2 C22 C21 174.82(11) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
B2 C22 C23 C24 173.46(16) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C22 C21 C26 C25 -0.7(2) . . . . ?
B1 C21 C26 C25 -174.24(16) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C11 B1 C31 C36 -122.18(17) . . . . ?
C21 B1 C31 C36 125.46(17) . . . . ?
S1 B1 C31 C36 1.4(2) . . . . ?
C11 B1 C31 C32 56.91(16) . . . . ?
C21 B1 C31 C32 -55.44(16) . . . . ?
S1 B1 C31 C32 -179.55(11) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
B1 C31 C32 C33 -179.83(14) . . . . ?
C36 C31 C32 B2 178.67(14) . . . . ?
B1 C31 C32 B2 -0.52(17) . . . . ?
C12 B2 C32 C33 122.61(17) . . . . ?
C22 B2 C32 C33 -124.34(18) . . . . ?
S2 B2 C32 C33 -0.7(2) . . . . ?
C12 B2 C32 C31 -56.59(16) . . . . ?
C22 B2 C32 C31 56.45(17) . . . . ?
S2 B2 C32 C31 -179.92(11) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
B2 C32 C33 C34 -178.72(17) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C32 C31 C36 C35 0.7(2) . . . . ?
B1 C31 C36 C35 179.71(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B Cl1A^a 0.98 2.94 3.745(3) 140.3 4_666 yes
C3 H3B Cl1B^b 0.98 2.96 3.722(9) 135.7 4_666 yes
C4 H4B Cl1B^b 0.98 2.85 3.526(8) 126.6 4_666 yes

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa3060
_database_code_depnum_ccdc_archive 'CCDC 2238020'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 B2 I Li O2'
_chemical_formula_sum            'C28 H34 B2 I Li O2'
_chemical_formula_weight         558.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4929(3)
_cell_length_b                   9.7032(3)
_cell_length_c                   16.0667(6)
_cell_angle_alpha                85.041(3)
_cell_angle_beta                 82.312(3)
_cell_angle_gamma                84.756(3)
_cell_volume                     1302.94(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24727
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      29.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24727
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5723
_reflns_number_gt                5442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.7501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5723
_refine_ls_number_parameters     318
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29412(2) 0.32921(2) 0.66027(2) 0.02911(5) Uani 1 1 d . . . . .
B1 B 0.5553(2) 0.25265(19) 0.81142(12) 0.0220(3) Uani 1 1 d . . . . .
B2 B 0.7287(2) 0.4611(2) 0.68084(13) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.52427(19) 0.42017(17) 0.81367(11) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.6056(2) 0.51600(17) 0.75445(11) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.5791(2) 0.65907(19) 0.76588(13) 0.0315(4) Uani 1 1 d . . . . .
H3 H 0.632813 0.722620 0.726066 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4777(2) 0.7105(2) 0.83306(15) 0.0378(5) Uani 1 1 d . . . . .
H4 H 0.461843 0.807490 0.839057 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3995(2) 0.6175(2) 0.89146(14) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.330687 0.650869 0.938304 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4218(2) 0.4758(2) 0.88148(12) 0.0286(4) Uani 1 1 d . . . . .
H6 H 0.366203 0.414098 0.921724 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6605(2) 0.1983(2) 0.89000(11) 0.0267(3) Uani 1 1 d . . . . .
H7A H 0.599281 0.222570 0.943588 0.040 Uiso 1 1 calc R U . . .
H7B H 0.683259 0.097351 0.890842 0.040 Uiso 1 1 calc R U . . .
H7C H 0.760984 0.242911 0.881814 0.040 Uiso 1 1 calc R U . . .
C11 C 0.66638(19) 0.20768(17) 0.72666(11) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.7541(2) 0.30253(18) 0.67092(11) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.8665(2) 0.2504(2) 0.60556(11) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.926703 0.313482 0.568593 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8908(2) 0.1105(2) 0.59411(13) 0.0353(4) Uani 1 1 d . . . . .
H14 H 0.967950 0.077960 0.550245 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8024(2) 0.0178(2) 0.64682(14) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.817310 -0.078557 0.638667 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6919(2) 0.06583(19) 0.71165(13) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.631460 0.001009 0.747101 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8279(3) 0.5657(2) 0.61822(15) 0.0425(5) Uani 1 1 d . . . . .
H17A H 0.931955 0.571308 0.637164 0.064 Uiso 1 1 calc R U . . .
H17B H 0.769920 0.657798 0.617225 0.064 Uiso 1 1 calc R U . . .
H17C H 0.843193 0.532778 0.561503 0.064 Uiso 1 1 calc R U . . .
C21 C 0.38475(19) 0.17978(17) 0.82645(11) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.2651(2) 0.19813(17) 0.77353(11) 0.0237(3) Uani 1 1 d . . . . .
C23 C 0.1187(2) 0.14055(19) 0.78927(13) 0.0292(4) Uani 1 1 d . . . . .
H23 H 0.042891 0.158264 0.750421 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0861(2) 0.05701(19) 0.86269(14) 0.0325(4) Uani 1 1 d . . . . .
H24 H -0.013629 0.017898 0.875482 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1995(2) 0.0310(2) 0.91710(13) 0.0331(4) Uani 1 1 d . . . . .
H25 H 0.179019 -0.028262 0.966895 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3438(2) 0.09133(19) 0.89933(12) 0.0293(4) Uani 1 1 d . . . . .
H26 H 0.419061 0.072022 0.938366 0.035 Uiso 1 1 calc R U . . .
Li1 Li 0.2871(4) 0.5783(3) 0.7517(2) 0.0349(7) Uani 1 1 d . . . . .
O31 O 0.29307(19) 0.70616(16) 0.65358(10) 0.0432(4) Uani 1 1 d . . . . .
C32 C 0.2087(10) 0.8368(7) 0.6378(6) 0.043(2) Uani 0.552(19) 1 d . U P A 1
H32A H 0.160228 0.875542 0.691153 0.052 Uiso 0.552(19) 1 calc R U P A 1
H32B H 0.123500 0.828329 0.602485 0.052 Uiso 0.552(19) 1 calc R U P A 1
C32' C 0.2582(14) 0.8599(8) 0.6683(8) 0.049(2) Uani 0.448(19) 1 d . U P A 2
H32C H 0.142004 0.886068 0.676018 0.059 Uiso 0.448(19) 1 calc R U P A 2
H32D H 0.304403 0.883089 0.718182 0.059 Uiso 0.448(19) 1 calc R U P A 2
C33 C 0.3353(4) 0.9287(3) 0.59107(18) 0.0536(6) Uani 1 1 d . . . . .
H33A H 0.287573 1.003767 0.554271 0.064 Uiso 0.552(19) 1 calc R U P A 1
H33B H 0.393996 0.969858 0.630790 0.064 Uiso 0.552(19) 1 calc R U P A 1
H33C H 0.399614 1.001354 0.605447 0.064 Uiso 0.448(19) 1 calc R U P A 2
H33D H 0.253260 0.974050 0.557176 0.064 Uiso 0.448(19) 1 calc R U P A 2
C34 C 0.4417(3) 0.8246(3) 0.54026(16) 0.0484(6) Uani 1 1 d . . . . .
H34A H 0.432139 0.843052 0.479492 0.058 Uiso 1 1 calc R U . . .
H34B H 0.554483 0.828392 0.548721 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3838(3) 0.6853(2) 0.57260(14) 0.0440(5) Uani 1 1 d . . . . .
H35A H 0.315995 0.653127 0.533772 0.053 Uiso 1 1 calc R U . . .
H35B H 0.474913 0.615341 0.578293 0.053 Uiso 1 1 calc R U . . .
O41 O 0.07452(17) 0.59256(14) 0.81157(10) 0.0366(3) Uani 1 1 d . . . . .
C42 C -0.0163(3) 0.7197(2) 0.82975(16) 0.0440(5) Uani 1 1 d . . . . .
H42A H -0.093358 0.744772 0.788722 0.053 Uiso 1 1 calc R U . . .
H42B H 0.054173 0.795979 0.827943 0.053 Uiso 1 1 calc R U . . .
C43 C -0.1018(3) 0.6927(3) 0.91698(16) 0.0494(6) Uani 1 1 d . . . . .
H43A H -0.200839 0.754685 0.926156 0.059 Uiso 1 1 calc R U . . .
H43B H -0.032934 0.705559 0.960317 0.059 Uiso 1 1 calc R U . . .
C44 C -0.1386(2) 0.5422(2) 0.91863(13) 0.0349(4) Uani 1 1 d . . . . .
H44A H -0.246587 0.535613 0.903229 0.042 Uiso 1 1 calc R U . . .
H44B H -0.131831 0.494373 0.975162 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0111(2) 0.4795(2) 0.85337(13) 0.0320(4) Uani 1 1 d . . . . .
H45A H 0.062056 0.410448 0.881142 0.038 Uiso 1 1 calc R U . . .
H45B H -0.060908 0.432821 0.812335 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C22 2.1276(18) . ?
I1 Li1 2.927(4) . ?
B1 C11 1.618(2) . ?
B1 C1 1.626(2) . ?
B1 C21 1.649(2) . ?
B1 C7 1.665(3) . ?
B2 C12 1.553(3) . ?
B2 C2 1.566(3) . ?
B2 C17 1.583(3) . ?
C1 C6 1.413(2) . ?
C1 C2 1.427(2) . ?
C1 Li1 2.666(4) . ?
C2 C3 1.410(2) . ?
C2 Li1 2.722(4) . ?
C3 C4 1.386(3) . ?
C3 Li1 2.712(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 Li1 2.685(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 Li1 2.624(4) . ?
C5 H5 0.9500 . ?
C6 Li1 2.592(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.410(2) . ?
C11 C12 1.417(2) . ?
C12 C13 1.416(2) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.399(2) . ?
C21 C26 1.415(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Li1 O31 1.918(4) . ?
Li1 O41 1.928(4) . ?
O31 C32 1.418(5) . ?
O31 C35 1.441(3) . ?
O31 C32' 1.526(8) . ?
C32 C33 1.536(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32' C33 1.461(8) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33 C34 1.511(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 C35 1.507(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O41 C42 1.425(2) . ?
O41 C45 1.439(2) . ?
C42 C43 1.503(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 I1 Li1 92.56(8) . . ?
C11 B1 C1 112.27(14) . . ?
C11 B1 C21 112.50(14) . . ?
C1 B1 C21 110.54(13) . . ?
C11 B1 C7 105.42(13) . . ?
C1 B1 C7 106.46(14) . . ?
C21 B1 C7 109.32(14) . . ?
C12 B2 C2 119.14(15) . . ?
C12 B2 C17 120.45(16) . . ?
C2 B2 C17 120.40(16) . . ?
C6 C1 C2 117.19(15) . . ?
C6 C1 B1 119.05(15) . . ?
C2 C1 B1 123.54(14) . . ?
C6 C1 Li1 71.52(13) . . ?
C2 C1 Li1 76.82(12) . . ?
B1 C1 Li1 125.93(13) . . ?
C3 C2 C1 119.01(16) . . ?
C3 C2 B2 121.01(16) . . ?
C1 C2 B2 119.90(15) . . ?
C3 C2 Li1 74.54(13) . . ?
C1 C2 Li1 72.50(12) . . ?
B2 C2 Li1 126.68(14) . . ?
C4 C3 C2 122.45(18) . . ?
C4 C3 Li1 74.03(14) . . ?
C2 C3 Li1 75.38(13) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
Li1 C3 H3 123.2 . . ?
C3 C4 C5 118.80(18) . . ?
C3 C4 Li1 76.19(14) . . ?
C5 C4 Li1 72.43(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
Li1 C4 H4 122.1 . . ?
C4 C5 C6 120.15(17) . . ?
C4 C5 Li1 77.25(15) . . ?
C6 C5 Li1 73.26(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
Li1 C5 H5 120.7 . . ?
C5 C6 C1 122.40(17) . . ?
C5 C6 Li1 75.80(15) . . ?
C1 C6 Li1 77.34(13) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
Li1 C6 H6 118.8 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 117.65(16) . . ?
C16 C11 B1 119.03(16) . . ?
C12 C11 B1 122.94(14) . . ?
C13 C12 C11 118.84(16) . . ?
C13 C12 B2 120.12(16) . . ?
C11 C12 B2 121.04(15) . . ?
C14 C13 C12 121.78(18) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.64(17) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.85(18) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.17(18) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 112.55(16) . . ?
C22 C21 B1 126.41(15) . . ?
C26 C21 B1 121.02(15) . . ?
C23 C22 C21 125.51(17) . . ?
C23 C22 I1 114.04(13) . . ?
C21 C22 I1 120.41(12) . . ?
C24 C23 C22 118.56(18) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.45(17) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.17(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 123.73(18) . . ?
C25 C26 H26 118.1 . . ?
C21 C26 H26 118.1 . . ?
O31 Li1 O41 108.42(18) . . ?
O31 Li1 C6 147.80(19) . . ?
O41 Li1 C6 94.97(14) . . ?
O31 Li1 C5 125.28(18) . . ?
O41 Li1 C5 89.12(14) . . ?
C6 Li1 C5 30.94(7) . . ?
O31 Li1 C1 129.49(17) . . ?
O41 Li1 C1 121.80(16) . . ?
C6 Li1 C1 31.14(7) . . ?
C5 Li1 C1 55.36(9) . . ?
O31 Li1 C4 96.31(15) . . ?
O41 Li1 C4 108.75(16) . . ?
C6 Li1 C4 54.32(10) . . ?
C5 Li1 C4 30.32(8) . . ?
C1 Li1 C4 64.28(10) . . ?
O31 Li1 C3 85.38(14) . . ?
O41 Li1 C3 138.51(18) . . ?
C6 Li1 C3 62.58(10) . . ?
C5 Li1 C3 53.17(10) . . ?
C1 Li1 C3 54.05(9) . . ?
C4 Li1 C3 29.77(7) . . ?
O31 Li1 C2 99.51(14) . . ?
O41 Li1 C2 149.09(19) . . ?
C6 Li1 C2 54.20(9) . . ?
C5 Li1 C2 63.44(10) . . ?
C1 Li1 C2 30.68(7) . . ?
C4 Li1 C2 53.91(9) . . ?
C3 Li1 C2 30.07(6) . . ?
O31 Li1 I1 95.46(14) . . ?
O41 Li1 I1 103.43(15) . . ?
C6 Li1 I1 100.37(11) . . ?
C5 Li1 I1 131.19(14) . . ?
C1 Li1 I1 78.83(9) . . ?
C4 Li1 I1 139.98(14) . . ?
C3 Li1 I1 114.23(12) . . ?
C2 Li1 I1 86.45(10) . . ?
C32 O31 C35 101.7(3) . . ?
C35 O31 C32' 112.0(3) . . ?
C32 O31 Li1 131.7(3) . . ?
C35 O31 Li1 126.44(16) . . ?
C32' O31 Li1 116.9(4) . . ?
O31 C32 C33 104.6(4) . . ?
O31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32' O31 103.1(6) . . ?
C33 C32' H32C 111.1 . . ?
O31 C32' H32C 111.1 . . ?
C33 C32' H32D 111.1 . . ?
O31 C32' H32D 111.1 . . ?
H32C C32' H32D 109.1 . . ?
C32' C33 C34 110.2(3) . . ?
C34 C33 C32 101.2(3) . . ?
C34 C33 H33A 111.5 . . ?
C32 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C32 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C32' C33 H33C 109.6 . . ?
C34 C33 H33C 109.6 . . ?
C32' C33 H33D 109.6 . . ?
C34 C33 H33D 109.6 . . ?
H33C C33 H33D 108.1 . . ?
C35 C34 C33 105.24(19) . . ?
C35 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O31 C35 C34 105.62(19) . . ?
O31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C42 O41 C45 108.62(15) . . ?
C42 O41 Li1 124.79(16) . . ?
C45 O41 Li1 126.23(15) . . ?
O41 C42 C43 104.96(19) . . ?
O41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
O41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 102.96(17) . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
C43 C44 C45 104.34(16) . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O41 C45 C44 106.63(15) . . ?
O41 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
O41 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 176.41(15) . . . . ?
C21 B1 C1 C6 49.9(2) . . . . ?
C7 B1 C1 C6 -68.72(19) . . . . ?
C11 B1 C1 C2 -9.2(2) . . . . ?
C21 B1 C1 C2 -135.71(16) . . . . ?
C7 B1 C1 C2 105.67(18) . . . . ?
C11 B1 C1 Li1 89.00(18) . . . . ?
C21 B1 C1 Li1 -37.5(2) . . . . ?
C7 B1 C1 Li1 -156.14(14) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
B1 C1 C2 C3 -175.03(16) . . . . ?
Li1 C1 C2 C3 60.37(17) . . . . ?
C6 C1 C2 B2 176.32(16) . . . . ?
B1 C1 C2 B2 1.8(2) . . . . ?
Li1 C1 C2 B2 -122.77(17) . . . . ?
C6 C1 C2 Li1 -60.91(16) . . . . ?
B1 C1 C2 Li1 124.60(17) . . . . ?
C12 B2 C2 C3 179.84(17) . . . . ?
C17 B2 C2 C3 0.8(3) . . . . ?
C12 B2 C2 C1 3.0(2) . . . . ?
C17 B2 C2 C1 -176.03(18) . . . . ?
C12 B2 C2 Li1 -86.7(2) . . . . ?
C17 B2 C2 Li1 94.2(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
B2 C2 C3 C4 -176.33(19) . . . . ?
Li1 C2 C3 C4 59.8(2) . . . . ?
C1 C2 C3 Li1 -59.32(17) . . . . ?
B2 C2 C3 Li1 123.85(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
Li1 C3 C4 C5 60.7(2) . . . . ?
C2 C3 C4 Li1 -60.5(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
Li1 C4 C5 C6 61.8(2) . . . . ?
C3 C4 C5 Li1 -62.6(2) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
Li1 C5 C6 C1 64.64(19) . . . . ?
C4 C5 C6 Li1 -63.8(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
B1 C1 C6 C5 174.65(17) . . . . ?
Li1 C1 C6 C5 -63.9(2) . . . . ?
C2 C1 C6 Li1 63.78(16) . . . . ?
B1 C1 C6 Li1 -121.48(16) . . . . ?
C1 B1 C11 C16 -174.12(15) . . . . ?
C21 B1 C11 C16 -48.7(2) . . . . ?
C7 B1 C11 C16 70.39(19) . . . . ?
C1 B1 C11 C12 13.1(2) . . . . ?
C21 B1 C11 C12 138.53(16) . . . . ?
C7 B1 C11 C12 -102.42(18) . . . . ?
C16 C11 C12 C13 -2.4(2) . . . . ?
B1 C11 C12 C13 170.46(16) . . . . ?
C16 C11 C12 B2 177.70(16) . . . . ?
B1 C11 C12 B2 -9.4(2) . . . . ?
C2 B2 C12 C13 -179.09(16) . . . . ?
C17 B2 C12 C13 0.0(3) . . . . ?
C2 B2 C12 C11 0.8(2) . . . . ?
C17 B2 C12 C11 179.84(18) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
B2 C12 C13 C14 -179.16(17) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 2.2(3) . . . . ?
B1 C11 C16 C15 -170.94(18) . . . . ?
C11 B1 C21 C22 -62.4(2) . . . . ?
C1 B1 C21 C22 64.0(2) . . . . ?
C7 B1 C21 C22 -179.12(15) . . . . ?
C11 B1 C21 C26 119.39(17) . . . . ?
C1 B1 C21 C26 -114.23(17) . . . . ?
C7 B1 C21 C26 2.6(2) . . . . ?
C26 C21 C22 C23 1.5(2) . . . . ?
B1 C21 C22 C23 -176.90(16) . . . . ?
C26 C21 C22 I1 178.96(12) . . . . ?
B1 C21 C22 I1 0.6(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
I1 C22 C23 C24 -178.07(13) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
B1 C21 C26 C25 177.52(17) . . . . ?
C35 O31 C32 C33 -47.1(7) . . . . ?
Li1 O31 C32 C33 136.4(3) . . . . ?
C35 O31 C32' C33 -0.5(10) . . . . ?
Li1 O31 C32' C33 156.8(6) . . . . ?
O31 C32' C33 C34 -11.8(10) . . . . ?
O31 C32 C33 C34 34.6(7) . . . . ?
C32' C33 C34 C35 19.4(7) . . . . ?
C32 C33 C34 C35 -9.0(5) . . . . ?
C32 O31 C35 C34 40.8(5) . . . . ?
C32' O31 C35 C34 12.3(7) . . . . ?
Li1 O31 C35 C34 -142.4(2) . . . . ?
C33 C34 C35 O31 -18.7(3) . . . . ?
C45 O41 C42 C43 32.2(2) . . . . ?
Li1 O41 C42 C43 -141.3(2) . . . . ?
O41 C42 C43 C44 -35.5(3) . . . . ?
C42 C43 C44 C45 25.5(3) . . . . ?
C42 O41 C45 C44 -15.5(2) . . . . ?
Li1 O41 C45 C44 157.90(19) . . . . ?
C43 C44 C45 O41 -7.2(2) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa3232
_database_code_depnum_ccdc_archive 'CCDC 2238022'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 B2 K2 O6'
_chemical_formula_sum            'C48 H64 B2 K2 O6'
_chemical_formula_weight         836.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'

_cell_length_a                   9.4510(3)
_cell_length_b                   27.0259(12)
_cell_length_c                   18.2350(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.177(3)
_cell_angle_gamma                90
_cell_volume                     4552.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    36650
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45836
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         25.977
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8880
_reflns_number_gt                6884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.6924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8880
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.68925(5) 0.40125(2) 0.51270(3) 0.02929(12) Uani 1 1 d . . . . .
K2 K 0.62309(5) 0.39055(2) 0.12725(3) 0.03252(12) Uani 1 1 d . . . . .
B1 B 0.4909(2) 0.44819(8) 0.30820(12) 0.0221(4) Uani 1 1 d . . . . .
B2 B 0.4962(2) 0.34355(7) 0.31805(12) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.6537(2) 0.42383(7) 0.33774(10) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.6577(2) 0.37086(7) 0.34260(11) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.7864(2) 0.34870(7) 0.37993(11) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.789080 0.313747 0.385567 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9114(2) 0.37581(8) 0.40929(12) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.998298 0.359319 0.432134 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9073(2) 0.42692(8) 0.40475(12) 0.0308(5) Uani 1 1 d . . . . .
H5 H 0.991252 0.445932 0.424445 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7779(2) 0.45019(7) 0.37081(11) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.774362 0.485320 0.370218 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4249(2) 0.42494(7) 0.37835(11) 0.0226(4) Uani 1 1 d . . . . .
C12 C 0.4252(2) 0.37211(7) 0.38287(11) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.3925(2) 0.35046(7) 0.44698(11) 0.0254(4) Uani 1 1 d . . . . .
H13 H 0.391897 0.315396 0.450494 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3610(2) 0.37821(8) 0.50593(12) 0.0294(5) Uani 1 1 d . . . . .
H14 H 0.337126 0.362158 0.548071 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3646(2) 0.42944(8) 0.50258(12) 0.0321(5) Uani 1 1 d . . . . .
H15 H 0.345430 0.448913 0.542755 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3970(2) 0.45195(7) 0.43905(11) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.400163 0.487054 0.437102 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4134(2) 0.41879(7) 0.23276(11) 0.0203(4) Uani 1 1 d . . . . .
C22 C 0.4173(2) 0.36646(7) 0.23740(11) 0.0210(4) Uani 1 1 d . . . . .
C23 C 0.3533(2) 0.33923(7) 0.17355(11) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.355023 0.304109 0.175922 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2874(2) 0.36225(7) 0.10678(11) 0.0270(4) Uani 1 1 d . . . . .
H24 H 0.245501 0.342892 0.064243 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2829(2) 0.41348(7) 0.10241(12) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.237650 0.429481 0.057139 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3457(2) 0.44112(7) 0.16530(11) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.342371 0.476210 0.162293 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4777(2) 0.50831(7) 0.29518(10) 0.0229(4) Uani 1 1 d . . . . .
C32 C 0.3534(2) 0.53559(7) 0.30405(11) 0.0265(4) Uani 1 1 d . . . . .
C33 C 0.3519(3) 0.58735(7) 0.30258(12) 0.0310(5) Uani 1 1 d . . . . .
H33 H 0.268539 0.604286 0.310773 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4682(3) 0.61467(7) 0.28956(12) 0.0314(5) Uani 1 1 d . . . . .
C35 C 0.5795(2) 0.58825(7) 0.26921(12) 0.0297(5) Uani 1 1 d . . . . .
H35 H 0.656634 0.605909 0.255209 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5825(2) 0.53658(7) 0.26855(11) 0.0249(4) Uani 1 1 d . . . . .
C37 C 0.2116(2) 0.51027(8) 0.30686(14) 0.0356(5) Uani 1 1 d . . . . .
H37A H 0.197291 0.510430 0.358541 0.053 Uiso 1 1 calc R U . . .
H37B H 0.214145 0.476042 0.289450 0.053 Uiso 1 1 calc R U . . .
H37C H 0.131766 0.527973 0.274410 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4715(3) 0.67053(8) 0.29365(16) 0.0466(7) Uani 1 1 d . . . . .
H38A H 0.516364 0.680923 0.344756 0.070 Uiso 1 1 calc R U . . .
H38B H 0.372411 0.683388 0.280337 0.070 Uiso 1 1 calc R U . . .
H38C H 0.527785 0.683509 0.258518 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6915(2) 0.51307(8) 0.22889(12) 0.0305(5) Uani 1 1 d . . . . .
H39A H 0.690951 0.477106 0.235668 0.046 Uiso 1 1 calc R U . . .
H39B H 0.788294 0.526019 0.250138 0.046 Uiso 1 1 calc R U . . .
H39C H 0.665547 0.520911 0.175257 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4897(2) 0.28241(7) 0.31829(10) 0.0228(4) Uani 1 1 d . . . . .
C42 C 0.6002(2) 0.25127(7) 0.30227(11) 0.0250(4) Uani 1 1 d . . . . .
C43 C 0.6012(2) 0.20036(7) 0.31662(12) 0.0308(5) Uani 1 1 d . . . . .
H43 H 0.681070 0.181215 0.308933 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4906(3) 0.17702(7) 0.34146(12) 0.0315(5) Uani 1 1 d . . . . .
C45 C 0.3708(2) 0.20555(7) 0.34576(12) 0.0294(5) Uani 1 1 d . . . . .
H45 H 0.288632 0.189972 0.357902 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3673(2) 0.25658(7) 0.33277(11) 0.0242(4) Uani 1 1 d . . . . .
C47 C 0.7118(3) 0.26935(8) 0.26007(13) 0.0321(5) Uani 1 1 d . . . . .
H47A H 0.808975 0.261191 0.288595 0.048 Uiso 1 1 calc R U . . .
H47B H 0.703124 0.305281 0.253440 0.048 Uiso 1 1 calc R U . . .
H47C H 0.695786 0.253279 0.210828 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4945(3) 0.12197(8) 0.35841(17) 0.0489(7) Uani 1 1 d . . . . .
H48A H 0.556868 0.105263 0.329522 0.073 Uiso 1 1 calc R U . . .
H48B H 0.396270 0.108407 0.344529 0.073 Uiso 1 1 calc R U . . .
H48C H 0.532691 0.116717 0.412108 0.073 Uiso 1 1 calc R U . . .
C49 C 0.2216(2) 0.28164(7) 0.32556(13) 0.0299(5) Uani 1 1 d . . . . .
H49A H 0.152693 0.267446 0.282987 0.045 Uiso 1 1 calc R U . . .
H49B H 0.231885 0.317176 0.317337 0.045 Uiso 1 1 calc R U . . .
H49C H 0.185879 0.276514 0.371696 0.045 Uiso 1 1 calc R U . . .
O51 O 0.7868(2) 0.30812(6) 0.55428(11) 0.0537(5) Uani 1 1 d . . . . .
O52 O 0.95215(17) 0.38850(5) 0.61162(9) 0.0356(4) Uani 1 1 d . . . . .
C51 C 0.7014(3) 0.26650(9) 0.53470(19) 0.0547(7) Uani 1 1 d . . . . .
H51A H 0.628983 0.273219 0.488788 0.082 Uiso 1 1 calc R U . . .
H51B H 0.762366 0.238678 0.526060 0.082 Uiso 1 1 calc R U . . .
H51C H 0.652433 0.258179 0.575400 0.082 Uiso 1 1 calc R U . . .
C52 C 0.8964(3) 0.30322(9) 0.62003(15) 0.0436(6) Uani 1 1 d . . . . .
H52A H 0.937099 0.269346 0.623310 0.052 Uiso 1 1 calc R U . . .
H52B H 0.855580 0.309222 0.664986 0.052 Uiso 1 1 calc R U . . .
C53 C 1.0122(3) 0.34034(8) 0.61636(14) 0.0392(5) Uani 1 1 d . . . . .
H53A H 1.090649 0.337631 0.661712 0.047 Uiso 1 1 calc R U . . .
H53B H 1.054042 0.333783 0.571891 0.047 Uiso 1 1 calc R U . . .
C54 C 1.0570(3) 0.42479(9) 0.60438(15) 0.0409(6) Uani 1 1 d . . . . .
H54A H 1.012514 0.457694 0.601226 0.061 Uiso 1 1 calc R U . . .
H54B H 1.137420 0.423345 0.648138 0.061 Uiso 1 1 calc R U . . .
H54C H 1.093335 0.418385 0.558765 0.061 Uiso 1 1 calc R U . . .
O61 O 0.5466(2) 0.39982(7) -0.02615(9) 0.0515(5) Uani 1 1 d . . . . .
O62 O 0.75735(19) 0.46707(6) 0.05315(10) 0.0421(4) Uani 1 1 d . . . . .
C61 C 0.4079(4) 0.38612(15) -0.06815(16) 0.0713(10) Uani 1 1 d . . . . .
H61A H 0.370017 0.358554 -0.043119 0.107 Uiso 1 1 calc R U . . .
H61B H 0.341964 0.414407 -0.071637 0.107 Uiso 1 1 calc R U . . .
H61C H 0.416092 0.375931 -0.118667 0.107 Uiso 1 1 calc R U . . .
C62 C 0.6053(3) 0.43984(11) -0.06082(15) 0.0509(7) Uani 1 1 d . . . . .
H62A H 0.545726 0.469877 -0.059869 0.061 Uiso 1 1 calc R U . . .
H62B H 0.604352 0.431614 -0.113822 0.061 Uiso 1 1 calc R U . . .
C63 C 0.7560(3) 0.44931(10) -0.01995(14) 0.0437(6) Uani 1 1 d . . . . .
H63A H 0.812850 0.418326 -0.016769 0.052 Uiso 1 1 calc R U . . .
H63B H 0.801646 0.474014 -0.047720 0.052 Uiso 1 1 calc R U . . .
C64 C 0.8983(3) 0.48283(11) 0.08934(16) 0.0494(6) Uani 1 1 d . . . . .
H64A H 0.896262 0.494937 0.139761 0.074 Uiso 1 1 calc R U . . .
H64B H 0.965716 0.454939 0.093042 0.074 Uiso 1 1 calc R U . . .
H64C H 0.930180 0.509490 0.060153 0.074 Uiso 1 1 calc R U . . .
O71 O 0.7052(2) 0.29941(7) 0.07058(10) 0.0474(4) Uani 1 1 d . . . . .
O72 O 0.90263(19) 0.36634(6) 0.15596(10) 0.0443(4) Uani 1 1 d . . . . .
C71 C 0.6200(4) 0.27726(13) 0.00541(18) 0.0677(9) Uani 1 1 d . . . . .
H71A H 0.518395 0.276523 0.009771 0.102 Uiso 1 1 calc R U . . .
H71B H 0.628834 0.296562 -0.038896 0.102 Uiso 1 1 calc R U . . .
H71C H 0.653811 0.243403 0.000369 0.102 Uiso 1 1 calc R U . . .
C72 C 0.8532(3) 0.30134(10) 0.06693(17) 0.0523(7) Uani 1 1 d . . . . .
H72A H 0.866612 0.324914 0.027398 0.063 Uiso 1 1 calc R U . . .
H72B H 0.885634 0.268271 0.053857 0.063 Uiso 1 1 calc R U . . .
C73 C 0.9412(3) 0.31729(9) 0.14036(16) 0.0459(6) Uani 1 1 d . . . . .
H73A H 0.923962 0.294742 0.180362 0.055 Uiso 1 1 calc R U . . .
H73B H 1.045306 0.315914 0.139081 0.055 Uiso 1 1 calc R U . . .
C74 C 0.9885(3) 0.38450(11) 0.22478(15) 0.0514(7) Uani 1 1 d . . . . .
H74A H 0.958633 0.418343 0.233505 0.077 Uiso 1 1 calc R U . . .
H74B H 0.974833 0.363217 0.266256 0.077 Uiso 1 1 calc R U . . .
H74C H 1.090776 0.384376 0.221761 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O51 2.7323(17) . ?
K1 O52 2.7669(17) . ?
K1 C3 3.108(2) . ?
K1 C16 3.122(2) . ?
K1 C13 3.125(2) . ?
K1 C15 3.129(2) . ?
K1 C14 3.141(2) . ?
K1 C12 3.156(2) . ?
K1 C2 3.1614(19) . ?
K1 C6 3.172(2) . ?
K1 C11 3.174(2) . ?
K1 C4 3.179(2) . ?
K2 O72 2.6643(18) . ?
K2 O61 2.7489(17) . ?
K2 O71 2.8417(18) . ?
K2 O62 2.9046(17) . ?
K2 C21 3.1342(19) . ?
K2 C22 3.1445(19) . ?
K2 C26 3.161(2) . ?
K2 C23 3.169(2) . ?
K2 C24 3.208(2) . ?
K2 C25 3.211(2) . ?
K2 C74 3.539(3) . ?
B1 C21 1.623(3) . ?
B1 C31 1.643(3) . ?
B1 C1 1.656(3) . ?
B1 C11 1.660(3) . ?
B2 C22 1.625(3) . ?
B2 C41 1.654(3) . ?
B2 C12 1.667(3) . ?
B2 C2 1.669(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.397(3) . ?
C11 C12 1.430(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.398(3) . ?
C21 C22 1.417(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.416(3) . ?
C31 C32 1.424(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.515(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C38 1.512(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.517(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.419(3) . ?
C41 C46 1.422(3) . ?
C42 C43 1.400(3) . ?
C42 C47 1.512(3) . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 C48 1.518(3) . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 C49 1.516(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O51 C51 1.387(3) . ?
O51 C52 1.415(3) . ?
O52 C53 1.415(3) . ?
O52 C54 1.420(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.497(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O61 C61 1.421(3) . ?
O61 C62 1.423(3) . ?
O62 C63 1.414(3) . ?
O62 C64 1.422(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.484(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O71 C72 1.415(3) . ?
O71 C71 1.420(4) . ?
O72 C73 1.419(3) . ?
O72 C74 1.430(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.483(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 K1 O52 60.01(5) . . ?
O51 K1 C3 69.96(6) . . ?
O52 K1 C3 94.51(5) . . ?
O51 K1 C16 137.73(6) . . ?
O52 K1 C16 157.90(5) . . ?
C3 K1 C16 104.21(5) . . ?
O51 K1 C13 85.69(5) . . ?
O52 K1 C13 143.62(5) . . ?
C3 K1 C13 83.64(6) . . ?
C16 K1 C13 52.18(5) . . ?
O51 K1 C15 120.67(6) . . ?
O52 K1 C15 143.45(5) . . ?
C3 K1 C15 120.83(6) . . ?
C16 K1 C15 25.85(6) . . ?
C13 K1 C15 45.16(5) . . ?
O51 K1 C14 95.81(6) . . ?
O52 K1 C14 138.13(5) . . ?
C3 K1 C14 109.30(6) . . ?
C16 K1 C14 45.02(6) . . ?
C13 K1 C14 25.70(5) . . ?
C15 K1 C14 25.55(6) . . ?
O51 K1 C12 98.37(5) . . ?
O52 K1 C12 156.53(5) . . ?
C3 K1 C12 67.58(5) . . ?
C16 K1 C12 45.48(5) . . ?
C13 K1 C12 25.72(5) . . ?
C15 K1 C12 53.56(5) . . ?
C14 K1 C12 45.80(5) . . ?
O51 K1 C2 89.39(6) . . ?
O52 K1 C2 119.55(5) . . ?
C3 K1 C2 25.74(5) . . ?
C16 K1 C2 78.47(5) . . ?
C13 K1 C2 67.56(5) . . ?
C15 K1 C2 96.72(6) . . ?
C14 K1 C2 91.25(5) . . ?
C12 K1 C2 45.83(5) . . ?
O51 K1 C6 118.60(6) . . ?
O52 K1 C6 103.20(5) . . ?
C3 K1 C6 51.89(5) . . ?
C16 K1 C6 80.10(6) . . ?
C13 K1 C6 103.91(5) . . ?
C15 K1 C6 105.96(6) . . ?
C14 K1 C6 118.64(6) . . ?
C12 K1 C6 78.19(5) . . ?
C2 K1 C6 45.13(5) . . ?
O51 K1 C11 124.39(5) . . ?
O52 K1 C11 168.78(5) . . ?
C3 K1 C11 78.74(5) . . ?
C16 K1 C11 25.62(5) . . ?
C13 K1 C11 45.24(5) . . ?
C15 K1 C11 45.79(5) . . ?
C14 K1 C11 53.09(5) . . ?
C12 K1 C11 26.11(5) . . ?
C2 K1 C11 53.06(5) . . ?
C6 K1 C11 65.59(5) . . ?
O51 K1 C4 74.86(6) . . ?
O52 K1 C4 75.24(5) . . ?
C3 K1 C4 25.64(6) . . ?
C16 K1 C4 118.35(6) . . ?
C13 K1 C4 109.21(6) . . ?
C15 K1 C4 141.24(6) . . ?
C14 K1 C4 134.76(6) . . ?
C12 K1 C4 91.02(5) . . ?
C2 K1 C4 45.52(5) . . ?
C6 K1 C4 44.37(5) . . ?
C11 K1 C4 95.55(5) . . ?
O72 K2 O61 105.03(6) . . ?
O72 K2 O71 61.51(5) . . ?
O61 K2 O71 75.07(6) . . ?
O72 K2 O62 75.75(5) . . ?
O61 K2 O62 60.57(5) . . ?
O71 K2 O62 105.56(5) . . ?
O72 K2 C21 131.95(6) . . ?
O61 K2 C21 122.54(6) . . ?
O71 K2 C21 133.71(5) . . ?
O62 K2 C21 120.47(5) . . ?
O72 K2 C22 123.02(6) . . ?
O61 K2 C22 127.12(6) . . ?
O71 K2 C22 107.82(5) . . ?
O62 K2 C22 146.54(5) . . ?
C21 K2 C22 26.08(5) . . ?
O72 K2 C26 153.78(6) . . ?
O61 K2 C26 97.56(6) . . ?
O71 K2 C26 139.24(5) . . ?
O62 K2 C26 104.97(5) . . ?
C21 K2 C26 25.66(5) . . ?
C22 K2 C26 45.24(5) . . ?
O72 K2 C23 131.32(6) . . ?
O61 K2 C23 104.91(6) . . ?
O71 K2 C23 90.82(5) . . ?
O62 K2 C23 152.93(5) . . ?
C21 K2 C23 45.14(5) . . ?
C22 K2 C23 25.66(5) . . ?
C26 K2 C23 51.66(5) . . ?
O72 K2 C24 151.61(6) . . ?
O61 K2 C24 82.06(6) . . ?
O71 K2 C24 95.19(5) . . ?
O62 K2 C24 129.35(5) . . ?
C21 K2 C24 52.51(5) . . ?
C22 K2 C24 45.19(5) . . ?
C26 K2 C24 44.18(5) . . ?
C23 K2 C24 25.21(5) . . ?
O72 K2 C25 175.50(6) . . ?
O61 K2 C25 78.36(6) . . ?
O71 K2 C25 117.27(5) . . ?
O62 K2 C25 108.64(5) . . ?
C21 K2 C25 45.21(5) . . ?
C22 K2 C25 52.73(5) . . ?
C26 K2 C25 25.22(5) . . ?
C23 K2 C25 44.30(5) . . ?
C24 K2 C25 24.96(5) . . ?
O72 K2 C74 21.23(6) . . ?
O61 K2 C74 122.34(6) . . ?
O71 K2 C74 80.23(6) . . ?
O62 K2 C74 77.94(6) . . ?
C21 K2 C74 112.28(6) . . ?
C22 K2 C74 109.80(6) . . ?
C26 K2 C74 132.56(6) . . ?
C23 K2 C74 126.90(6) . . ?
C24 K2 C74 152.10(6) . . ?
C25 K2 C74 157.16(6) . . ?
C21 B1 C31 110.76(16) . . ?
C21 B1 C1 107.67(15) . . ?
C31 B1 C1 118.50(16) . . ?
C21 B1 C11 106.97(15) . . ?
C31 B1 C11 117.14(16) . . ?
C1 B1 C11 94.21(14) . . ?
C22 B2 C41 111.90(15) . . ?
C22 B2 C12 106.78(15) . . ?
C41 B2 C12 116.10(16) . . ?
C22 B2 C2 107.06(15) . . ?
C41 B2 C2 118.29(16) . . ?
C12 B2 C2 95.01(14) . . ?
C6 C1 C2 118.30(18) . . ?
C6 C1 B1 125.20(17) . . ?
C2 C1 B1 115.27(17) . . ?
C6 C1 K1 76.39(11) . . ?
C2 C1 K1 75.63(11) . . ?
B1 C1 K1 107.18(11) . . ?
C3 C2 C1 117.79(18) . . ?
C3 C2 B2 126.44(17) . . ?
C1 C2 B2 114.49(17) . . ?
C3 C2 K1 75.00(11) . . ?
C1 C2 K1 78.29(11) . . ?
B2 C2 K1 105.65(11) . . ?
C4 C3 C2 122.74(19) . . ?
C4 C3 K1 80.02(12) . . ?
C2 C3 K1 79.26(11) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
K1 C3 H3 112.0 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 K1 78.81(13) . . ?
C3 C4 K1 74.34(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
K1 C4 H4 117.3 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 K1 76.19(13) . . ?
C6 C5 K1 75.77(12) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
K1 C5 H5 118.6 . . ?
C1 C6 C5 122.59(19) . . ?
C1 C6 K1 78.28(11) . . ?
C5 C6 K1 78.94(12) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
K1 C6 H6 114.3 . . ?
C16 C11 C12 118.33(18) . . ?
C16 C11 B1 125.24(17) . . ?
C12 C11 B1 115.20(16) . . ?
C16 C11 K1 75.12(12) . . ?
C12 C11 K1 76.26(11) . . ?
B1 C11 K1 107.96(12) . . ?
C13 C12 C11 117.89(18) . . ?
C13 C12 B2 126.28(17) . . ?
C11 C12 B2 114.68(17) . . ?
C13 C12 K1 75.89(11) . . ?
C11 C12 K1 77.63(11) . . ?
B2 C12 K1 105.91(11) . . ?
C14 C13 C12 122.71(18) . . ?
C14 C13 K1 77.81(12) . . ?
C12 C13 K1 78.38(12) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
K1 C13 H13 115.5 . . ?
C15 C14 C13 119.47(19) . . ?
C15 C14 K1 76.72(13) . . ?
C13 C14 K1 76.50(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
K1 C14 H14 117.4 . . ?
C14 C15 C16 118.87(19) . . ?
C14 C15 K1 77.73(13) . . ?
C16 C15 K1 76.79(13) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
K1 C15 H15 115.7 . . ?
C11 C16 C15 122.68(18) . . ?
C11 C16 K1 79.27(12) . . ?
C15 C16 K1 77.35(13) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
K1 C16 H16 115.0 . . ?
C26 C21 C22 119.00(17) . . ?
C26 C21 B1 125.12(16) . . ?
C22 C21 B1 115.88(16) . . ?
C26 C21 K2 78.25(11) . . ?
C22 C21 K2 77.37(11) . . ?
B1 C21 K2 114.11(12) . . ?
C23 C22 C21 118.24(18) . . ?
C23 C22 B2 125.93(17) . . ?
C21 C22 B2 115.83(16) . . ?
C23 C22 K2 78.16(11) . . ?
C21 C22 K2 76.55(11) . . ?
B2 C22 K2 115.44(12) . . ?
C24 C23 C22 121.78(18) . . ?
C24 C23 K2 78.94(12) . . ?
C22 C23 K2 76.18(11) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
K2 C23 H23 116.3 . . ?
C25 C24 C23 119.94(18) . . ?
C25 C24 K2 77.65(13) . . ?
C23 C24 K2 75.85(12) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
K2 C24 H24 117.3 . . ?
C24 C25 C26 119.07(18) . . ?
C24 C25 K2 77.39(13) . . ?
C26 C25 K2 75.38(12) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
K2 C25 H25 117.7 . . ?
C25 C26 C21 121.97(18) . . ?
C25 C26 K2 79.40(12) . . ?
C21 C26 K2 76.09(11) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
K2 C26 H26 115.9 . . ?
C36 C31 C32 114.40(17) . . ?
C36 C31 B1 123.09(18) . . ?
C32 C31 B1 122.33(18) . . ?
C33 C32 C31 121.4(2) . . ?
C33 C32 C37 116.52(19) . . ?
C31 C32 C37 121.76(17) . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 K1 111.89(14) . 3_666 ?
C32 C33 K1 94.17(13) . 3_666 ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
K1 C33 H33 62.6 3_666 . ?
C35 C34 C33 116.47(18) . . ?
C35 C34 C38 121.3(2) . . ?
C33 C34 C38 122.2(2) . . ?
C34 C35 C36 122.4(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 121.31(19) . . ?
C35 C36 C39 116.08(19) . . ?
C31 C36 C39 122.15(17) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 114.21(17) . . ?
C42 C41 B2 124.21(18) . . ?
C46 C41 B2 121.56(17) . . ?
C43 C42 C41 121.33(19) . . ?
C43 C42 C47 115.78(18) . . ?
C41 C42 C47 122.44(17) . . ?
C44 C43 C42 122.4(2) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 116.73(18) . . ?
C43 C44 C48 121.9(2) . . ?
C45 C44 C48 121.2(2) . . ?
C44 C45 C46 122.0(2) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C41 121.60(19) . . ?
C45 C46 C49 116.38(18) . . ?
C41 C46 C49 121.61(17) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 O51 C52 115.11(19) . . ?
C51 O51 K1 122.11(15) . . ?
C52 O51 K1 117.72(14) . . ?
C53 O52 C54 111.23(18) . . ?
C53 O52 K1 116.61(13) . . ?
C54 O52 K1 113.67(13) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C52 C53 108.09(19) . . ?
O51 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O52 C53 C52 109.3(2) . . ?
O52 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
O52 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
O52 C54 H54A 109.5 . . ?
O52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C61 O61 C62 111.1(2) . . ?
C61 O61 K2 122.65(15) . . ?
C62 O61 K2 118.55(15) . . ?
C63 O62 C64 111.12(19) . . ?
C63 O62 K2 106.20(13) . . ?
C64 O62 K2 117.13(15) . . ?
O61 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O61 C62 C63 109.3(2) . . ?
O61 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
O61 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
O62 C63 C62 110.4(2) . . ?
O62 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
O62 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
O62 C64 H64A 109.5 . . ?
O62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 O71 C71 111.6(2) . . ?
C72 O71 K2 109.50(15) . . ?
C71 O71 K2 121.30(19) . . ?
C73 O72 C74 112.0(2) . . ?
C73 O72 K2 118.41(15) . . ?
C74 O72 K2 116.34(15) . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O71 C72 C73 109.8(2) . . ?
O71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.7 . . ?
O71 C72 H72B 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O72 C73 C72 109.5(2) . . ?
O72 C73 H73A 109.8 . . ?
C72 C73 H73A 109.8 . . ?
O72 C73 H73B 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
O72 C74 K2 42.43(11) . . ?
O72 C74 H74A 109.5 . . ?
K2 C74 H74A 75.8 . . ?
O72 C74 H74B 109.5 . . ?
K2 C74 H74B 98.1 . . ?
H74A C74 H74B 109.5 . . ?
O72 C74 H74C 109.5 . . ?
K2 C74 H74C 147.3 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C1 C6 143.85(19) . . . . ?
C31 B1 C1 C6 17.2(3) . . . . ?
C11 B1 C1 C6 -106.8(2) . . . . ?
C21 B1 C1 C2 -49.1(2) . . . . ?
C31 B1 C1 C2 -175.67(17) . . . . ?
C11 B1 C1 C2 60.24(19) . . . . ?
C21 B1 C1 K1 -130.94(12) . . . . ?
C31 B1 C1 K1 102.45(16) . . . . ?
C11 B1 C1 K1 -21.63(13) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
B1 C1 C2 C3 -168.40(17) . . . . ?
K1 C1 C2 C3 -65.92(16) . . . . ?
C6 C1 C2 B2 167.58(17) . . . . ?
B1 C1 C2 B2 -0.5(2) . . . . ?
K1 C1 C2 B2 102.03(14) . . . . ?
C6 C1 C2 K1 65.55(17) . . . . ?
B1 C1 C2 K1 -102.48(14) . . . . ?
C22 B2 C2 C3 -143.24(19) . . . . ?
C41 B2 C2 C3 -15.8(3) . . . . ?
C12 B2 C2 C3 107.5(2) . . . . ?
C22 B2 C2 C1 50.0(2) . . . . ?
C41 B2 C2 C1 177.49(17) . . . . ?
C12 B2 C2 C1 -59.24(19) . . . . ?
C22 B2 C2 K1 134.07(12) . . . . ?
C41 B2 C2 K1 -98.48(16) . . . . ?
C12 B2 C2 K1 24.80(13) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
B2 C2 C3 C4 -169.22(19) . . . . ?
K1 C2 C3 C4 -70.62(19) . . . . ?
C1 C2 C3 K1 67.75(16) . . . . ?
B2 C2 C3 K1 -98.59(18) . . . . ?
C2 C3 C4 C5 3.1(3) . . . . ?
K1 C3 C4 C5 -67.12(19) . . . . ?
C2 C3 C4 K1 70.23(18) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
K1 C4 C5 C6 -64.76(19) . . . . ?
C3 C4 C5 K1 64.73(18) . . . . ?
C2 C1 C6 C5 3.4(3) . . . . ?
B1 C1 C6 C5 170.17(19) . . . . ?
K1 C1 C6 C5 68.58(19) . . . . ?
C2 C1 C6 K1 -65.14(16) . . . . ?
B1 C1 C6 K1 101.59(17) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
K1 C5 C6 C1 -68.25(19) . . . . ?
C4 C5 C6 K1 64.98(19) . . . . ?
C21 B1 C11 C16 -144.02(19) . . . . ?
C31 B1 C11 C16 -19.1(3) . . . . ?
C1 B1 C11 C16 106.1(2) . . . . ?
C21 B1 C11 C12 48.9(2) . . . . ?
C31 B1 C11 C12 173.85(17) . . . . ?
C1 B1 C11 C12 -61.02(19) . . . . ?
C21 B1 C11 K1 131.81(12) . . . . ?
C31 B1 C11 K1 -103.24(16) . . . . ?
C1 B1 C11 K1 21.89(13) . . . . ?
C16 C11 C12 C13 2.1(3) . . . . ?
B1 C11 C12 C13 170.16(17) . . . . ?
K1 C11 C12 C13 66.52(17) . . . . ?
C16 C11 C12 B2 -166.40(18) . . . . ?
B1 C11 C12 B2 1.6(2) . . . . ?
K1 C11 C12 B2 -102.01(15) . . . . ?
C16 C11 C12 K1 -64.39(17) . . . . ?
B1 C11 C12 K1 103.64(15) . . . . ?
C22 B2 C12 C13 141.65(19) . . . . ?
C41 B2 C12 C13 16.1(3) . . . . ?
C2 B2 C12 C13 -108.8(2) . . . . ?
C22 B2 C12 C11 -50.9(2) . . . . ?
C41 B2 C12 C11 -176.49(17) . . . . ?
C2 B2 C12 C11 58.57(19) . . . . ?
C22 B2 C12 K1 -134.39(12) . . . . ?
C41 B2 C12 K1 100.06(16) . . . . ?
C2 B2 C12 K1 -24.88(13) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
B2 C12 C13 C14 166.72(19) . . . . ?
K1 C12 C13 C14 67.15(19) . . . . ?
C11 C12 C13 K1 -67.48(17) . . . . ?
B2 C12 C13 K1 99.57(18) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
K1 C13 C14 C15 66.0(2) . . . . ?
C12 C13 C14 K1 -67.44(19) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
K1 C14 C15 C16 67.24(19) . . . . ?
C13 C14 C15 K1 -65.86(19) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
B1 C11 C16 C15 -169.0(2) . . . . ?
K1 C11 C16 C15 -67.3(2) . . . . ?
C12 C11 C16 K1 65.01(17) . . . . ?
B1 C11 C16 K1 -101.71(19) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
K1 C15 C16 C11 68.2(2) . . . . ?
C14 C15 C16 K1 -67.7(2) . . . . ?
C31 B1 C21 C26 0.7(3) . . . . ?
C1 B1 C21 C26 -130.35(19) . . . . ?
C11 B1 C21 C26 129.41(19) . . . . ?
C31 B1 C21 C22 -179.74(17) . . . . ?
C1 B1 C21 C22 49.2(2) . . . . ?
C11 B1 C21 C22 -51.0(2) . . . . ?
C31 B1 C21 K2 93.08(16) . . . . ?
C1 B1 C21 K2 -37.94(17) . . . . ?
C11 B1 C21 K2 -138.18(12) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
B1 C21 C22 C23 -179.31(17) . . . . ?
K2 C21 C22 C23 -68.41(17) . . . . ?
C26 C21 C22 B2 -179.26(17) . . . . ?
B1 C21 C22 B2 1.1(3) . . . . ?
K2 C21 C22 B2 112.02(15) . . . . ?
C26 C21 C22 K2 68.72(17) . . . . ?
B1 C21 C22 K2 -110.89(16) . . . . ?
C41 B2 C22 C23 -1.6(3) . . . . ?
C12 B2 C22 C23 -129.7(2) . . . . ?
C2 B2 C22 C23 129.5(2) . . . . ?
C41 B2 C22 C21 177.93(17) . . . . ?
C12 B2 C22 C21 49.9(2) . . . . ?
C2 B2 C22 C21 -51.0(2) . . . . ?
C41 B2 C22 K2 -95.28(16) . . . . ?
C12 B2 C22 K2 136.67(12) . . . . ?
C2 B2 C22 K2 35.84(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
B2 C22 C23 C24 179.67(19) . . . . ?
K2 C22 C23 C24 -67.37(19) . . . . ?
C21 C22 C23 K2 67.52(16) . . . . ?
B2 C22 C23 K2 -112.96(19) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
K2 C23 C24 C25 -66.44(19) . . . . ?
C22 C23 C24 K2 65.96(18) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
K2 C24 C25 C26 -65.14(19) . . . . ?
C23 C24 C25 K2 65.49(19) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
K2 C25 C26 C21 -66.11(18) . . . . ?
C24 C25 C26 K2 66.22(19) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
B1 C21 C26 C25 179.13(19) . . . . ?
K2 C21 C26 C25 67.79(19) . . . . ?
C22 C21 C26 K2 -68.24(17) . . . . ?
B1 C21 C26 K2 111.33(18) . . . . ?
C21 B1 C31 C36 -90.2(2) . . . . ?
C1 B1 C31 C36 34.9(3) . . . . ?
C11 B1 C31 C36 146.72(18) . . . . ?
C21 B1 C31 C32 84.5(2) . . . . ?
C1 B1 C31 C32 -150.37(18) . . . . ?
C11 B1 C31 C32 -38.5(3) . . . . ?
C36 C31 C32 C33 -13.5(3) . . . . ?
B1 C31 C32 C33 171.35(18) . . . . ?
C36 C31 C32 C37 159.63(19) . . . . ?
B1 C31 C32 C37 -15.6(3) . . . . ?
C31 C32 C33 C34 2.6(3) . . . . ?
C37 C32 C33 C34 -170.9(2) . . . . ?
C31 C32 C33 K1 -116.55(17) . . . 3_666 ?
C37 C32 C33 K1 70.01(18) . . . 3_666 ?
C32 C33 C34 C35 7.4(3) . . . . ?
K1 C33 C34 C35 117.55(17) 3_666 . . . ?
C32 C33 C34 C38 -175.3(2) . . . . ?
K1 C33 C34 C38 -65.2(2) 3_666 . . . ?
C33 C34 C35 C36 -5.9(3) . . . . ?
C38 C34 C35 C36 176.8(2) . . . . ?
C34 C35 C36 C31 -5.7(3) . . . . ?
C34 C35 C36 C39 166.76(19) . . . . ?
C32 C31 C36 C35 15.0(3) . . . . ?
B1 C31 C36 C35 -169.90(18) . . . . ?
C32 C31 C36 C39 -157.04(18) . . . . ?
B1 C31 C36 C39 18.1(3) . . . . ?
C22 B2 C41 C42 93.5(2) . . . . ?
C12 B2 C41 C42 -143.56(19) . . . . ?
C2 B2 C41 C42 -31.6(3) . . . . ?
C22 B2 C41 C46 -84.5(2) . . . . ?
C12 B2 C41 C46 38.4(3) . . . . ?
C2 B2 C41 C46 150.39(18) . . . . ?
C46 C41 C42 C43 -13.7(3) . . . . ?
B2 C41 C42 C43 168.12(19) . . . . ?
C46 C41 C42 C47 158.25(19) . . . . ?
B2 C41 C42 C47 -19.9(3) . . . . ?
C41 C42 C43 C44 5.0(3) . . . . ?
C47 C42 C43 C44 -167.5(2) . . . . ?
C42 C43 C44 C45 5.3(3) . . . . ?
C42 C43 C44 C48 -178.7(2) . . . . ?
C43 C44 C45 C46 -6.1(3) . . . . ?
C48 C44 C45 C46 177.8(2) . . . . ?
C44 C45 C46 C41 -3.4(3) . . . . ?
C44 C45 C46 C49 169.4(2) . . . . ?
C42 C41 C46 C45 13.0(3) . . . . ?
B2 C41 C46 C45 -168.84(18) . . . . ?
C42 C41 C46 C49 -159.46(18) . . . . ?
B2 C41 C46 C49 18.7(3) . . . . ?
C51 O51 C52 C53 156.9(2) . . . . ?
K1 O51 C52 C53 -47.7(3) . . . . ?
C54 O52 C53 C52 -177.2(2) . . . . ?
K1 O52 C53 C52 -44.6(2) . . . . ?
O51 C52 C53 O52 59.7(3) . . . . ?
C61 O61 C62 C63 -173.8(3) . . . . ?
K2 O61 C62 C63 35.8(3) . . . . ?
C64 O62 C63 C62 -171.9(2) . . . . ?
K2 O62 C63 C62 59.7(2) . . . . ?
O61 C62 C63 O62 -66.7(3) . . . . ?
C71 O71 C72 C73 -171.2(2) . . . . ?
K2 O71 C72 C73 51.7(2) . . . . ?
C74 O72 C73 C72 -177.5(2) . . . . ?
K2 O72 C73 C72 42.8(2) . . . . ?
O71 C72 C73 O72 -64.2(3) . . . . ?
C73 O72 C74 K2 -140.6(2) . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.045


_chemical_properties_physical    Moisture-sensitive
